Information card for entry 7052431

Structure parameters

• Common name: Ni-2B
• Formula: C36 H34 N4 Ni
• Calculated formula: C36 H34 N4 Ni
• SMILES: [Ni]12(n3cccc3C(=c3[n]1ccc3)c1c(C)cc(C)cc1C)n1cccc1C(=c1[n]2ccc1)c1c(C)cc(C)cc1C
• 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: 30.6299 ± 0.0016 Å
• b: 8.0062 ± 0.0004 Å
• c: 26.695 ± 0.0014 Å
• α: 90°
• β: 116.586 ± 0.001°
• γ: 90°
• Cell volume: 5854.2 ± 0.5 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0437
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.0913
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No