Information card for entry 4069328

Structure parameters

• Formula: C40 H64 B2 Cl4 F8 N12 Ni
• Calculated formula: C40 H64 B2 Cl4 F8 N12 Ni
• SMILES: [Ni](=C1N(c2ccccc2N1C(C)C)C(C)C)(=C1N(c2ccccc2N1C(C)C)C(C)C)(c1n(n[n+](n1)C)C(C)(C)C)c1n(n[n+](n1)C)C(C)(C)C.C(Cl)Cl.C(Cl)Cl.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: Mixed Azido-N-Heterocyclic Carbene Complexes of Nickel(II) as a Template for New Organometallics Bearing Carbodiimido, Tetrazolato, and Abnormal Tetrazolin-5-ylidene Ligands
• Authors of publication: Jothibasu, Ramasamy; Huynh, Han Vinh
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 8
• Pages of publication: 2505
• a: 10.6035 ± 0.0015 Å
• b: 28.218 ± 0.004 Å
• c: 17.741 ± 0.003 Å
• α: 90°
• β: 101.612 ± 0.004°
• γ: 90°
• Cell volume: 5199.6 ± 1.4 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 7
• 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: 0.2094
• Residual factor for significantly intense reflections: 0.1271
• Weighted residual factors for significantly intense reflections: 0.2481
• Weighted residual factors for all reflections included in the refinement: 0.2861
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No