Information card for entry 4063663

Structure parameters

• Formula: C20 H20 Ca N2
• Calculated formula: C20 H20 Ca N2
• SMILES: [Ca]12345678([n]9ccccc9)([n]9ccccc9)([cH]9[cH]4[cH]3[cH]2[cH]19)[cH]1[cH]5[cH]6[cH]7[cH]81
• 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: 12.8055 ± 0.0005 Å
• b: 10.3197 ± 0.0005 Å
• c: 13.8372 ± 0.0007 Å
• α: 90°
• β: 102.337 ± 0.003°
• γ: 90°
• Cell volume: 1786.35 ± 0.14 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0918
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.1132
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No