Information card for entry 4302905

Structure parameters

• Formula: C60 H93 Ca3 N3 O6
• Calculated formula: C60 H93 Ca3 N3 O6
• SMILES: CC1=CC(=[N](c2c(cccc2C(C)C)C(C)C)[Ca]234(O1)[O]1C(C)=CC(=[N](c5c(cccc5C(C)C)C(C)C)[Ca]561[O]3(C(C)C)[Ca]1([N](=C(C=C([O]21)C)C)c1c(cccc1C(C)C)C(C)C)([O]45C(C)C)[O]6C(C)C)C)C
• Title of publication: Monomeric, Dimeric, and Trimeric Calcium Compounds Containing Substituted Pyrrolyl and Ketiminate Ligands: Synthesis and Structural Characterization
• Authors of publication: Shih-Mao Ho; Ching-Sheng Hsiao; Amitabha Datta; Chen-Hsiung Hung; Ling-Chueh Chang; Ting-Yu Lee; Jui-Hsien Huang
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 8004 - 8011
• a: 10.8503 ± 0.0016 Å
• b: 24.432 ± 0.004 Å
• c: 24.362 ± 0.004 Å
• α: 90°
• β: 102.43 ± 0.004°
• γ: 90°
• Cell volume: 6306.9 ± 1.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.1607
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1045
• Weighted residual factors for all reflections included in the refinement: 0.137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No