Information card for entry 7052430

Structure parameters

• Common name: Ni-3B
• Formula: C36 H32 N4 Ni
• Calculated formula: C36 H32 N4 Ni
• SMILES: [Ni]123n4c(C(=c5[n]3c(c3[n]2c(=C(c2n1ccc2)c1c(C)cc(C)cc1C)cc3)cc5)c1c(C)cc(C)cc1C)ccc4
• Title of publication: Preparation of α,β-unsubstituted meso-arylbidipyrrins via metal-templated, oxidative coupling of dipyrrins
• Authors of publication: Hubert S. Gill; Isaac Finger; Ivana Božidarevič; Florence Szydlo; Michael J. Scott
• Journal of publication: New Journal of Chemistry
• Year of publication: 2005
• Journal volume: 29
• Journal issue: 1
• Pages of publication: 68
• a: 12.1071 ± 0.0007 Å
• b: 31.5677 ± 0.0017 Å
• c: 8.0986 ± 0.0004 Å
• α: 90°
• β: 108.907 ± 0.001°
• γ: 90°
• Cell volume: 2928.2 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• 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: 0.0477
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No