Information card for entry 4318804

Structure parameters

• Formula: C51 H42 N3 O6 P
• Calculated formula: C51 H42 N3 O6 P
• SMILES: P(=O)(Oc1c(NC(=O)C(c2ccccc2)(c2ccccc2)c2ccccc2)cccc1NC(=O)C(c1ccccc1)(c1ccccc1)c1ccccc1)(O)[O-].[nH+]1ccccc1
• 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: 15.009 ± 0.005 Å
• b: 17.797 ± 0.004 Å
• c: 31.461 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8404 ± 4 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.2918
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.2133
• Goodness-of-fit parameter for all reflections included in the refinement: 0.816
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No