Information card for entry 4032877

Structure parameters

• Formula: C45 H41 Cl2 N5 Ni
• Calculated formula: C45 H41 Cl2 N5 Ni
• SMILES: c12cc(c3C(=c4ccc5c6ccc7C(=c8ccc1[n]8[Ni](n23)([n]45)n67)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)c1ccc(cc1)N(C)C.C(Cl)Cl
• 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: 9.723 ± 0.0004 Å
• b: 25.4861 ± 0.0011 Å
• c: 15.9516 ± 0.0005 Å
• α: 90°
• β: 106.565 ± 0.004°
• γ: 90°
• Cell volume: 3788.8 ± 0.3 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.0651
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1257
• Weighted residual factors for all reflections included in the refinement: 0.1347
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No