Information card for entry 7057303

Structure parameters

• Formula: C11 H18 N Na2 O6 P
• Calculated formula: C11 H18 N Na2 O6 P
• SMILES: c1(C=[NH+]C(C)(C)P(=O)([O-])[O-])c([O-])cccc1.[Na+].O.[Na+].CO
• Title of publication: New molecular heptanuclear cobalt phosphonates: synthesis, structures and magnetic properties
• Authors of publication: Doroshenko, Iaroslav; Babiak, Michal; Buchholz, Axel; Görls, Helmar; Plass, Winfried; Pinkas, Jiri
• Journal of publication: New Journal of Chemistry
• Year of publication: 2018
• Journal volume: 42
• Journal issue: 12
• Pages of publication: 9568
• a: 14.0925 ± 0.0005 Å
• b: 6.377 ± 0.0002 Å
• c: 17.1294 ± 0.0008 Å
• α: 90°
• β: 96.476 ± 0.004°
• γ: 90°
• Cell volume: 1529.56 ± 0.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0593
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1432
• Weighted residual factors for all reflections included in the refinement: 0.1488
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No