Information card for entry 4063669

Structure parameters

• Formula: C34 H48 Ca2 O6
• Calculated formula: C34 H48 Ca2 O6
• SMILES: [Ca]12345678([O]9CC[O]1CC[O]2CC[O]3CC[O]4CC9)[cH]1[cH]5[cH]6[cH]7[cH]81.[Ca]123456789%10%11%12([O]%13CCCC%13)([cH]%13[cH]9[cH]%10[cH]2[cH]1%13)([cH]1[cH]5[cH]4[cH]3[cH]%111)[cH]1[cH]8[cH]7[cH]%12[cH]61
• 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: 8.3531 ± 0.0004 Å
• b: 14.9282 ± 0.0009 Å
• c: 15.4448 ± 0.0009 Å
• α: 66.436 ± 0.003°
• β: 76.088 ± 0.004°
• γ: 88.291 ± 0.004°
• Cell volume: 1708.77 ± 0.17 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1646
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.1495
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No