Information card for entry 4312678

Structure parameters

• Formula: C37 H37 B Br N3 Ni O
• Calculated formula: C37 H37 B Br N3 Ni O
• SMILES: [Ni]123[N](=Cc4c(O1)ccc(Br)c4)CC[N]12CC[NH]3CC1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Equilibrium Studies in Solution Involving Nickel(II) Complexes of Flexidentate Schiff Base Ligands: Isolation and Structural Characterization of the Planar Red and Octahedral Green Species Involved in the Equilibrium
• Authors of publication: Suman Mukhopadhyay; Debdas Mandal; Dipesh Ghosh; Israel Goldberg; Muktimoy Chaudhury
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 8439 - 8445
• a: 9.729 ± 0.0001 Å
• b: 9.729 ± 0.0001 Å
• c: 56.966 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4669.63 ± 0.13 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• Space group number: 170
• Hermann-Mauguin space group symbol: P 65
• Hall space group symbol: P 65
• Residual factor for all reflections: 0.0933
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1183
• Weighted residual factors for all reflections included in the refinement: 0.1376
• Goodness-of-fit parameter for all reflections included in the refinement: 0.942
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No