Information card for entry 4320975

Structure parameters

• Formula: C19 H37 Ca N7
• Calculated formula: C19 H37 Ca N7
• SMILES: [Ca]1234([n]5n1c(cc5C)C)([n]1n2c(cc1C)C)[N](C)(C)CC[N]3(C)CC[N]4(C)C
• 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: 10.4958 ± 0.0004 Å
• b: 17.067 ± 0.0006 Å
• c: 13.8618 ± 0.0006 Å
• α: 90°
• β: 105.324 ± 0.001°
• γ: 90°
• Cell volume: 2394.81 ± 0.16 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1727
• Residual factor for significantly intense reflections: 0.0668
• Weighted residual factors for all reflections: 0.1691
• Weighted residual factors for significantly intense reflections: 0.1329
• Goodness-of-fit parameter for all reflections: 1
• Goodness-of-fit parameter for significantly intense reflections: 1.202
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No