Information card for entry 7020610

Structure parameters

• Chemical name: bis(1,10-phenanthroline-N,N')(oxalato-O,O')chromium(III) nitrate oxalic acid monohydrate
• Formula: C28 H20 Cr N5 O12
• Calculated formula: C28 H20 Cr N5 O12
• SMILES: [Cr]123(OC(=O)C(=O)O1)([n]1cccc4ccc5ccc[n]2c5c14)[n]1cccc2ccc4ccc[n]3c4c12.O=N(=O)[O-].OC(=O)C(=O)O.O
• Title of publication: Supramolecular architectures of novel chromium(iii) oxalate complexes: steric effects of the ligand size and building-blocks approach.
• Authors of publication: Androš, Lidija; Jurić, Marijana; Molčanov, Krešimir; Planinić, Pavica
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 48
• Pages of publication: 14611 - 14624
• a: 15.856 ± 0.005 Å
• b: 14.353 ± 0.005 Å
• c: 13.141 ± 0.005 Å
• α: 90°
• β: 106.517 ± 0.005°
• γ: 90°
• Cell volume: 2867.2 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0372
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.1011
• Weighted residual factors for all reflections included in the refinement: 0.1032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54179 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No