Information card for entry 4114602

Structure parameters

• Formula: C28 H36 N3 O6 P
• Calculated formula: C28 H36 N3 O6 P
• SMILES: P(=O)(Oc1c(NC(=O)c2ccccc2)cccc1NC(=O)c1ccccc1)(O)[O-].[N+](CC)(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: 18.678 ± 0.006 Å
• b: 31.752 ± 0.011 Å
• c: 9.38 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5563 ± 4 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.3211
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1633
• Weighted residual factors for all reflections included in the refinement: 0.2483
• Goodness-of-fit parameter for all reflections included in the refinement: 0.929
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No