Information card for entry 4069326

Structure parameters

• Formula: C44 H54 N8 Ni
• Calculated formula: C44 H54 N8 Ni
• SMILES: c12ccccc2N(C(N1C(C)C)=[Ni](=C1N(c2ccccc2N1C(C)C)C(C)C)(N=C=Nc1c(cccc1C)C)N=C=Nc1c(cccc1C)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: 9.8734 ± 0.0014 Å
• b: 23.771 ± 0.003 Å
• c: 8.6533 ± 0.0013 Å
• α: 90°
• β: 92.325 ± 0.003°
• γ: 90°
• Cell volume: 2029.3 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0627
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1258
• Weighted residual factors for all reflections included in the refinement: 0.1318
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No