Information card for entry 4032875

Structure parameters

• Formula: C36 H29 Br N4 Ni
• Calculated formula: C36 H29 Br N4 Ni
• Title of publication: Acid-Mediated Migration of Bromide in an Antiaromatic Porphyrinoid: Preparation of Two Regioisomeric Ni(II) Bromonorcorroles.
• Authors of publication: Kawashima, Hiroyuki; Hiroto, Satoru; Shinokubo, Hiroshi
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 19
• Pages of publication: 10425 - 10432
• a: 13.1619 ± 0.0008 Å
• b: 13.8635 ± 0.0004 Å
• c: 8.2762 ± 0.0003 Å
• α: 90°
• β: 101.23 ± 0.005°
• γ: 90°
• Cell volume: 1481.24 ± 0.12 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 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: 0.0727
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.16
• Weighted residual factors for all reflections included in the refinement: 0.1702
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No