Information card for entry 4320974

Structure parameters

• Formula: C30 H56 Ca N4 O4
• Calculated formula: C30 H56 Ca N4 O4
• SMILES: [Ca]12345([n]7n1c(cc7C(C)(C)C)C(C)(C)C)(n1[n]2c(cc1C(C)(C)C)C(C)(C)C)[O](C)CC[O]3CC[O]4CC[O]5C
• Title of publication: Synthesis and Characterization of Calcium Complexes Containing η2-Pyrazolato Ligands
• Authors of publication: Dirk Pfeiffer; Mary Jane Heeg; Charles H. Winter
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 2377 - 2384
• a: 10.6413 ± 0.0003 Å
• b: 11.095 ± 0.0002 Å
• c: 30.3077 ± 0.0008 Å
• α: 90°
• β: 92.779 ± 0.001°
• γ: 90°
• Cell volume: 3574.08 ± 0.15 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: 0.1268
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for all reflections: 0.1739
• Weighted residual factors for significantly intense reflections: 0.147
• Goodness-of-fit parameter for all reflections: 0.949
• Goodness-of-fit parameter for significantly intense reflections: 1.121
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No