Information card for entry 4302902

Structure parameters

• Formula: C26 H46 Ca N4 O2
• Calculated formula: C26 H46 Ca N4 O2
• SMILES: c1ccc2n1[Ca]1([N](Cc3cccn13)(CC)CC)([O]1CCCC1)([N](C2)(CC)CC)[O]1CCCC1
• 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: 8.7173 ± 0.0003 Å
• b: 14.7092 ± 0.0005 Å
• c: 10.4 ± 0.0003 Å
• α: 90°
• β: 92.366 ± 0.002°
• γ: 90°
• Cell volume: 1332.4 ± 0.08 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0593
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No