Information card for entry 1512813

Structure parameters

• Formula: C63 H45 Cd N7 O12
• Calculated formula: C63 H45 Cd N7 O12
• SMILES: [Cd]12(OC(=[O]1)c1cc(O)c(N3C(=O)c4cccc5cccc(c45)C3=O)cc1)(OC(=[O]2)c1cc(O)c(N2C(=O)c3cccc4c3c(ccc4)C2=O)cc1)([n]1ccccc1)([n]1ccccc1)[n]1ccccc1.n1ccccc1.c1cnccc1.O.O
• Title of publication: Hydroxy-carboxylates of manganese, zinc and cadmium
• Authors of publication: Devendra Singh; Jubaraj B. Baruah
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2013
• Journal volume: 394
• Pages of publication: 703 - 709
• a: 18.9798 ± 0.0005 Å
• b: 21.1468 ± 0.0005 Å
• c: 29.1998 ± 0.0008 Å
• α: 90°
• β: 95.448 ± 0.002°
• γ: 90°
• Cell volume: 11666.8 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0706
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.0756
• Weighted residual factors for all reflections included in the refinement: 0.0833
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No