Information card for entry 4114600

Structure parameters

• Formula: C53 H76 N5 Na3 O20 P2
• Calculated formula: C53 H76 N5 Na3 O20 P2
• SMILES: P(=O)(Oc1c(NC(=O)c2ccccc2)cccc1NC(=O)c1ccccc1)([O-])[O-].P(=O)(Oc1c(NC(=O)c2ccccc2)cccc1NC(=O)c1ccccc1)([O-])[O-].[Na+].[Na+].[Na+].OC.OC.OC.OC.OC.OC.O.OC.[NH+](CC)(CC)CC
• Title of publication: Synthesis of Zigzag-Chain and Cyclic-Octanuclear Calcium Complexes and Hexanuclear Bulky Aryl-Phosphate Sodium Complexes with Ortho-Amide Groups: Structural Transformation Involving a Network of Inter- and Intramolecular Hydrogen Bonds
• Authors of publication: Akira Onoda; Yusuke Yamada; Taka-aki Okamura; Mototsugu Doi; Hitoshi Yamamoto; Norikazu Ueyama
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 1052 - 1059
• a: 15.1649 ± 0.0013 Å
• b: 16.8922 ± 0.0016 Å
• c: 14.3956 ± 0.001 Å
• α: 114.609 ± 0.001°
• β: 109.742 ± 0.005°
• γ: 71.321 ± 0.002°
• Cell volume: 3085.4 ± 0.5 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1144
• Residual factor for significantly intense reflections: 0.0715
• Weighted residual factors for significantly intense reflections: 0.1956
• Weighted residual factors for all reflections included in the refinement: 0.2111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.242
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No