Information card for entry 4316276

Structure parameters

• Formula: C50 H53 B Cl N5 Ni
• Calculated formula: C50 H53 B Cl N5 Ni
• SMILES: [B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.c12ccccc1[N](C)(C)[Ni]13(Cl)[N]2(c2ccccc2[N]1(C)C)c1ccccc1[N]3(C)C.C(#N)C
• Title of publication: Transition Metal Complexes Supported by a Neutral Tetraamine Ligand Containing N,N-dimethylaniline Units
• Authors of publication: Lei Chu; Kenneth I. Hardcastle; Cora E. MacBeth
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 7521 - 7529
• a: 12.5069 ± 0.0017 Å
• b: 18.029 ± 0.002 Å
• c: 19.301 ± 0.003 Å
• α: 90°
• β: 96.055 ± 0.002°
• γ: 90°
• Cell volume: 4327.8 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1734
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.1137
• Weighted residual factors for all reflections included in the refinement: 0.1443
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No