Information card for entry 1517036

Structure parameters

• Formula: C40 H46 Cd N12 O18
• Calculated formula: C40 H46 Cd N12 O18
• SMILES: [Cd]([OH2])([OH2])(OC(=O)c1cc(N(=O)=O)ccc1)(OC(=O)c1cc(N(=O)=O)ccc1)([N]12CN3CN(C1)CN(C3)C2)[N]12CN3CN(CN(C1)C3)C2.OC(=O)c1cc(N(=O)=O)ccc1.OC(=O)c1cc(N(=O)=O)ccc1
• Title of publication: Structural variations in the complexes of cadmium(II), hexamethylenetetramine, and 2-, 3- and 4-nitrobenzoates
• Authors of publication: Shantanu Hazra; Biswarup Sarkar; Subrata Naiya; Michael G.B. Drew; Ashutosh Ghosh
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2013
• Journal volume: 402
• Pages of publication: 12 - 19
• a: 7.8716 ± 0.0019 Å
• b: 11.583 ± 0.003 Å
• c: 12.6457 ± 0.0015 Å
• α: 84.717 ± 0.014°
• β: 75.307 ± 0.015°
• γ: 85.07 ± 0.02°
• Cell volume: 1108.2 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0714
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1601
• Weighted residual factors for all reflections included in the refinement: 0.1823
• Goodness-of-fit parameter for all reflections included in the refinement: 0.915
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No