Information card for entry 7132006

Structure parameters

• Formula: C36 H30 B20 Cu F10 N4
• Calculated formula: C36 H30 B20 Cu F10 N4
• SMILES: [Cu]123n4c5=C(c6[n]2c(=C(c2n1c(C(=c1[n]3c(C(=c4cc5)[C]3457[CH]89%10[BH]%11%12%13[BH]%14%15%16[BH]%178%11[BH]839[BH]3%16%17[BH]9%11%15[BH]%15%13%14[BH]4%10%12[BH]7%11%15[BH]5839)cc1)c1c(F)c(F)c(F)c(F)c1F)cc2)[C]1234[CH]578[BH]9%101[BH]1%11%12[BH]%1359[BH]591[BH]1%14%15[BH]%162([BH]3%10%11[BH]%1251%16)[BH]48%15[BH]7%139%14)cc6)c1c(F)c(F)c(F)c(F)c1F
• Title of publication: Electrocatalytic hydrogen evolution media with a copper porphyrin bearing meso-(o-carborane) substituents
• Authors of publication: Peng, Xinyang; Han, Jinxiu; Li, Xialiang; Liu, Guijun; Xu, Yuhan; Peng, Yuxin; Nie, Shuai; Li, Wenzi; Li, Xinrui; Chen, Zhuo; Peng, Haonan; Cao, Rui; Fang, Yu
• Journal of publication: Chemical Communications
• Year of publication: 2023
• a: 16.848 ± 0.004 Å
• b: 19.459 ± 0.006 Å
• c: 20.879 ± 0.007 Å
• α: 91.445 ± 0.012°
• β: 106.278 ± 0.012°
• γ: 113.063 ± 0.009°
• Cell volume: 5974 ± 3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0603
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1353
• Weighted residual factors for all reflections included in the refinement: 0.1424
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No