Information card for entry 4311734

Structure parameters

• Formula: C38 H42 Ca N4 O4
• Calculated formula: C38 H42 Ca N4 O4
• SMILES: [Ca]123456([O](C)c7ccccc7[N]3=C(C=C(N4c3ccccc3[O]1C)C)C)[O](C)c1ccccc1[N]5=C(C=C(N6c1ccccc1[O]2C)C)C
• Title of publication: Well-Defined Calcium Initiators for Lactide Polymerization
• Authors of publication: Malcolm H. Chisholm; Judith C. Gallucci; Khamphee Phomphrai
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 6717 - 6725
• a: 11.494 ± 0.001 Å
• b: 24.605 ± 0.003 Å
• c: 12.313 ± 0.001 Å
• α: 90°
• β: 97.47 ± 0.01°
• γ: 90°
• Cell volume: 3452.7 ± 0.6 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0651
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for all reflections: 0.1377
• Weighted residual factors for significantly intense reflections: 0.1262
• Goodness-of-fit parameter for all reflections: 1.058
• Goodness-of-fit parameter for significantly intense reflections: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No