Information card for entry 7154044

Structure parameters

• Formula: C96 H100 Br2 N8 Ni2
• Calculated formula: C96 H100 Br2 N8 Ni2
• SMILES: BrC1=c2ccc3C(=c4cc(C5=c6ccc7=C(c8cc(cc(c8)C(C)(C)C)C(C)(C)C)c8ccc9=C(Br)c%10ccc%11C(=c%12ccc5[n]%12[Ni](n%10%11)([n]89)n67)c5cc(cc(c5)C(C)(C)C)C(C)(C)C)c5=Cc6ccc7=C(c8ccc1n8[Ni]([n]23)(n45)[n]67)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C
• Title of publication: Switchable regioselectivity in the PIFA-BF3·Et2O mediated oxidative coupling of meso-brominated Ni(ii) porphyrin.
• Authors of publication: Feng, Chuan-Mi; Zhu, Yi-Zhou; Zang, Yun; Tong, Yu-Zhang; Zheng, Jian-Yu
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 36
• Pages of publication: 6990 - 6993
• a: 38.7 ± 1 Å
• b: 9.0001 ± 0.0013 Å
• c: 33.32 ± 0.0003 Å
• α: 90°
• β: 109.69°
• γ: 90°
• Cell volume: 10927 ± 3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.141
• Residual factor for significantly intense reflections: 0.0994
• Weighted residual factors for significantly intense reflections: 0.2754
• Weighted residual factors for all reflections included in the refinement: 0.309
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7153967
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No