Information card for entry 4311733

Structure parameters

• Formula: C33 H51 B Ca N6 O
• Calculated formula: C33 H51 B Ca N6 O
• SMILES: [Ca]12(Oc3c(cccc3C(C)C)C(C)C)[n]3n(ccc3C(C)(C)C)[BH](n3[n]1c(cc3)C(C)(C)C)n1[n]2c(cc1)C(C)(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: 15.1765 ± 0.0001 Å
• b: 11.7374 ± 0.0001 Å
• c: 20.8849 ± 0.0002 Å
• α: 90°
• β: 110.69 ± 0.001°
• γ: 90°
• Cell volume: 3480.35 ± 0.06 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• 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: 0.0542
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for all reflections: 0.1102
• Weighted residual factors for significantly intense reflections: 0.1026
• Goodness-of-fit parameter for all reflections: 1.04
• Goodness-of-fit parameter for significantly intense reflections: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No