Information card for entry 4318806

Structure parameters

• Formula: C48 H49 Ca N2 O11 P
• Calculated formula: C48 H41 Ca N2 O11 P
• SMILES: N(C(=O)C(c1ccccc1)(c1ccccc1)c1ccccc1)c1c(c(NC(=O)C(c2ccccc2)(c2ccccc2)c2ccccc2)ccc1)OP(=O)([O-])O[Ca]([OH2])([OH2])([OH2])([OH]C)[OH]C
• Title of publication: Mononuclear Ca(II)-Bulky Aryl-Phosphate Monoanion and Dianion Complexes with Ortho-Amide Groups
• Authors of publication: Akira Onoda; Yusuke Yamada; Taka-aki Okamura; Hitoshi Yamamoto; Norikazu Ueyama
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 6038 - 6047
• a: 9.8219 ± 0.0008 Å
• b: 32.729 ± 0.002 Å
• c: 14.2572 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4583.1 ± 0.6 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.2751
• Residual factor for significantly intense reflections: 0.1141
• Weighted residual factors for significantly intense reflections: 0.3057
• Weighted residual factors for all reflections included in the refinement: 0.3478
• Goodness-of-fit parameter for all reflections included in the refinement: 0.913
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No