Information card for entry 2243639

Structure parameters

• Chemical name: (2-{[(8-Aminonaphthalen-1-yl)imino]methyl}-4,6-di-<i>tert</i>-butylphenolato-κ^3^<i>N</i>,<i>N</i>',<i>O</i>)bromidonickel(II)
• Formula: C25 H29 Br N2 Ni O
• Calculated formula: C25 H29 Br N2 Ni O
• SMILES: c12O[Ni]3([N](=Cc2cc(cc1C(C)(C)C)C(C)(C)C)c1cccc2c1c(ccc2)[NH2]3)Br
• Title of publication: Crystal structure of (2-{[(8-aminonaphthalen-1-yl)imino]methyl}-4,6-di-<i>tert</i>-butylphenolato-κ^3^<i>N</i>,<i>N</i>',<i>O</i>)bromidonickel(II)
• Authors of publication: O'Brien, Patrick; Zeller, Matthias; Lee, Wei-Tsung
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 4
• Pages of publication: 469 - 473
• a: 9.7626 ± 0.0003 Å
• b: 10.9008 ± 0.0004 Å
• c: 22.0679 ± 0.0007 Å
• α: 90°
• β: 98.0315 ± 0.0014°
• γ: 90°
• Cell volume: 2325.43 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0592
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.119
• Weighted residual factors for all reflections included in the refinement: 0.1276
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes