Information card for entry 7235519

Structure parameters

• Formula: C28 H40 Ca4 N5 Na O36
• Calculated formula: C28 H40 Ca4 N5 Na O36
• SMILES: O=C([O-])CN(CC(=O)[O-])CCOCCOCCN(CC(=O)[O-])CC(=O)[O-].O=C([O-])CN(CC(=O)[O-])CCOCCOCCN(CC(=O)[O-])CC(=O)[O-].O.O.O.O.O.O.[O-]N(=O)=O.[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Na+].O.O.O.O.O.O.O
• Title of publication: A water soluble calcium‒sodium based coordination polymer: selective release of calcium at specific binding sites on proteins
• Authors of publication: Gaur, Ruchi; Susmitha, Ambadipudi; Chary, K. V. R.; Mishra, Lallan
• Journal of publication: RSC Adv.
• Year of publication: 2014
• Journal volume: 4
• Journal issue: 46
• Pages of publication: 24038
• a: 19.304 ± 0.003 Å
• b: 16.87 ± 0.0014 Å
• c: 19.321 ± 0.003 Å
• α: 90°
• β: 107.1 ± 0.02°
• γ: 90°
• Cell volume: 6013.9 ± 1.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1674
• Residual factor for significantly intense reflections: 0.098
• Weighted residual factors for significantly intense reflections: 0.2245
• Weighted residual factors for all reflections included in the refinement: 0.2672
• Goodness-of-fit parameter for all reflections included in the refinement: 0.894
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No