Information card for entry 4069327

Structure parameters

• Formula: C36 H54 N12 Ni
• Calculated formula: C36 H54 N12 Ni
• SMILES: [Ni](=C1N(c2ccccc2N1C(C)C)C(C)C)(=C1N(c2ccccc2N1C(C)C)C(C)C)(c1n(nnn1)C(C)(C)C)c1n(nnn1)C(C)(C)C
• 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: 10.0088 ± 0.0006 Å
• b: 18.0397 ± 0.0012 Å
• c: 20.7107 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3739.4 ± 0.4 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0595
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.0926
• Weighted residual factors for all reflections included in the refinement: 0.0986
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No