數(shù)據(jù)來源：J. Am. Chem. Soc. 2020, 142, 15246?15251.

DOI：10.1021/jacs.0c07083

CCDC：1959113，2009659

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Single-Crystal Characteristics.

Single-crystal growth – ternary solvent diffusion. (單晶培養(yǎng)方法：三元溶劑擴(kuò)散（液相擴(kuò)散）) A solution prepared from ~1 mg NFA in 0.3 mL CHCl3 was transferred into an NMR tube. Around 0.2 mL of CH2Cl2 was carefully layered on top of the CHCl3 solution, followed by carefully layering acetone or hexanes on top. The CH2Cl2 portion plays an important role as a buffer layer to create a gradient of solubility, which facilitates slow growth of crystals and suppresses the rapid precipitation of solids. The NMR tube was then sealed and left standing for a few days (3-7 days) until the color of the solution faded away. (培養(yǎng)單晶的容器：核磁管。三元溶劑擴(kuò)散：將約1毫克樣品溶于0.3毫升氯仿中并置于核磁管底部，在其上鋪上0.2毫升二氯甲烷，隨后在頂部鋪上丙酮或正己烷，從而形成三元溶劑擴(kuò)散體系。其中中間的二氯甲烷溶劑層充當(dāng)緩沖層，其作用是產(chǎn)生溶解度梯度，這有助于晶體緩慢生長（晶體生長速度慢則質(zhì)量佳）并抑制固體的快速沉淀) Y6, CH1007 and IT-4F were grown using this method.

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Single-crystal growth – vapor diffusion. (單晶培養(yǎng)方法：氣相擴(kuò)散) This method was used for growing crystals of NFAs based on linear π-cores. A solution prepared from ~1 mg NFA in ~0.5 mL toluene or CHCl3 was transferred into a 4 mL vial, which was capped with a piece of aluminum foil with a hole punched using a 24G needle in the middle. The 4 mL vial was then placed in a 20 mL vial containing ~3 mL CH3CN, acetone or MeOH. The 20 mL vial was then tightly sealed, and left standing for a few days (2-4 days) to give small crystal clusters. (將約1毫克樣品溶于0.5毫升甲苯或氯仿中并轉(zhuǎn)移至4毫升樣品瓶中，瓶口用鋁箔蓋上，并插一個(gè)針頭（用于氣相擴(kuò)散），然后將該4毫升樣品瓶放入含有約3毫升乙腈、丙酮或甲醇的20毫升樣品瓶中，并將20毫升樣品瓶密封形成封閉空間，4毫升和20毫升樣品瓶中的溶劑在該封閉體系中通過枕頭的小孔擴(kuò)散至彼此溶劑體系中，靜置待其擴(kuò)散生長晶體。)ITIC, 4TIC, STIC and 6TIC-4F were grown using this method.

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Single-crystal X-ray diffraction of Y6. A black lustrous prism with a bronze colored shimmer (晶體形狀（shape）和顏色（color）), measuring 0.40 × 0.20 × 0.07 mm3 (晶體物理尺寸) was mounted on a loop with oil (晶體安裝方式：晶體用油包裹并安裝在loop環(huán)上). Data was collected at -173 °C (數(shù)據(jù)采集溫度（低溫）)?on a Bruker APEX II single-crystal X-ray diffractometer (單晶衍射儀：布魯克AEPX II), Mo-radiation (輻射光源：鉬靶). The crystals were stable under oil for only 5 minutes (單晶穩(wěn)定性：在油的包裹下僅能穩(wěn)定5分鐘). Crystal-to-detector distance was 40 mm (晶體與探測器之間的距離) and exposure time was 120 seconds (曝光時(shí)間) per frame for all sets. The scan width was 0.5° (掃描步長). Data collection was 99.1% complete to 25° in θ (數(shù)據(jù)完整度). A total of 29810 reflections were collected covering the indices, -28<=h<=28, -68<=k<=68, -17<=l<=17, with Rint = 0.2471. Indexing and unit cell refinement indicated a C-centered monoclinic lattice. The space group was found to be C2/c (No.15).

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Single-crystal X-ray diffraction of CH1007. A black piece, measuring 0.11 × 0.15 × 0.32 mm3 was mounted on a loop with oil. Data was collected at -173 °C on a Bruker APEX II single-crystal X-ray diffractometer, Mo-radiation. Crystal-to-detector distance was 40 mm and exposure time was 60 seconds per frame for all sets. The scan width was 1°. Data collection was 94.3% complete to 25° in θ. A total of 31724 unique reflections were collected covering the indices, -13<=h<=13, -22<=k<=22, -30<=l<=30, with Rint = 0.2200. Indexing and unit cell refinement indicated a triclinic lattice. The space group was found to be Pī (No. 2).