Information card for entry 4063666

Structure parameters

• Formula: C16 H24 Ca O3
• Calculated formula: C16 H24 Ca O3
• SMILES: [Ca]123456789%10([O](C)CC[O]1CC[O]2C)([cH]1[cH]3[cH]4[cH]5[cH]61)[cH]1[cH]7[cH]8[cH]9[cH]%101
• Title of publication: Coordination Behavior of Calcocene and Its Use as a Synthon for Heteroleptic Organocalcium Compounds
• Authors of publication: Fischer, Reinald; Langer, Jens; Krieck, Sven; Görls, Helmar; Westerhausen, Matthias
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 6
• Pages of publication: 1359
• a: 12.2701 ± 0.0005 Å
• b: 8.0584 ± 0.0004 Å
• c: 16.4832 ± 0.0006 Å
• α: 90°
• β: 93.553 ± 0.003°
• γ: 90°
• Cell volume: 1626.68 ± 0.12 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 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: 0.0697
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.1119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No