Information card for entry 4323874

Structure parameters

• Chemical name: [1,4,7,10,13-pentaazacyclohexadecane-14,16-dione]nickel(II)diacetate
• Formula: C15 H29 N5 Ni O6
• Calculated formula: C15 H29 N5 Ni O6
• SMILES: [Ni]123([O]=C(O1)C)(OC(=O)C)[NH]1CC[NH]2CC[NH]3CCNC(=O)CC(=O)NCC1
• Title of publication: F430 Model Chemistry. A Reexamination of the [1,4,7,10,13-Pentaazacyclohexadecane-14,16-dionato(2-)]nickel(II)-Induced Formation of Methane from Methyl Coenzyme-M
• Authors of publication: Zhong Zhang; Jeffrey L. Petersen; Alan M. Stolzenberg
• Journal of publication: Inorganic Chemistry
• Year of publication: 1996
• Journal volume: 35
• Pages of publication: 4649 - 4655
• a: 8.234 ± 0.001 Å
• b: 13.439 ± 0.002 Å
• c: 18.915 ± 0.002 Å
• α: 90°
• β: 95.37 ± 0.01°
• γ: 90°
• Cell volume: 2083.9 ± 0.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• 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: 0.0608
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for all reflections: 0.0939
• Weighted residual factors for significantly intense reflections: 0.0834
• Goodness-of-fit parameter for all reflections: 1.029
• Goodness-of-fit parameter for significantly intense reflections: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No