Information card for entry 4323875

Structure parameters

• Chemical name: 1,4,7,10-tetraazacyclotridecane-11,13-dione
• Formula: C9 H18 N4 O2
• Calculated formula: C9 H18 N4 O2
• SMILES: O=C1NCCNCCNCCNC(=O)C1
• 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: 8.658 ± 0.002 Å
• b: 8.663 ± 0.002 Å
• c: 8.888 ± 0.002 Å
• α: 69.11 ± 0.03°
• β: 83.51 ± 0.03°
• γ: 62.49 ± 0.03°
• Cell volume: 551.3 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0783
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for all reflections: 0.1225
• Weighted residual factors for significantly intense reflections: 0.1051
• Goodness-of-fit parameter for all reflections: 1.055
• Goodness-of-fit parameter for significantly intense reflections: 1.134
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No