Information card for entry 7118660

Structure parameters

• Chemical name: 2-bromo-10-azacorrole
• Formula: C45 H39.5 Br1.5 Cl2 N5 Ni
• Calculated formula: C45 H39.443 Br1.557 Cl2 N5 Ni
• Title of publication: The synthesis of Ni(II) and Al(III) 10-azacorroles through coordination-induced cyclisation involving 1,2-migration.
• Authors of publication: Omori, Hiroto; Hiroto, Satoru; Shinokubo, Hiroshi
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 17
• Pages of publication: 3540 - 3543
• a: 16.489 ± 0.002 Å
• b: 20.454 ± 0.003 Å
• c: 12.894 ± 0.002 Å
• α: 90°
• β: 111.783 ± 0.004°
• γ: 90°
• Cell volume: 4038.2 ± 1 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 6
• 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: 0.1568
• Residual factor for significantly intense reflections: 0.0978
• Weighted residual factors for significantly intense reflections: 0.2854
• Weighted residual factors for all reflections included in the refinement: 0.3347
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No