Information card for entry 4063665

Structure parameters

• Formula: C20 H30 Ca O2
• Calculated formula: C20 H30 Ca O2
• SMILES: [Ca]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)([cH]1[cH]5[cH]6[cH]7[cH]81)([O]1CCCCC1)[O]1CCCCC1
• 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: 9.2245 ± 0.0003 Å
• b: 9.2245 ± 0.0003 Å
• c: 22.8129 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1941.18 ± 0.11 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 4
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0498
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0758
• Weighted residual factors for all reflections included in the refinement: 0.0824
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No