Information card for entry 2219715

Structure parameters

• Common name: creatinineH.Cr(pydc)2.H2pydc.6H2O
• Chemical name: Creatininium bis(pyridine-2,6-dicarboxylato)chromate(III) pyridine-2,6-dicarboxylic acid hexahydrate
• Formula: C25 H31 Cr N6 O19
• Calculated formula: C25 H31 Cr N6 O19
• SMILES: [Cr]1234(OC(=O)c5[n]3c(ccc5)C(=O)O1)OC(=O)c1[n]4c(ccc1)C(=O)O2.O=C1NC(N)=[N+](C1)C.O=C(O)c1nc(ccc1)C(=O)O.O.O.O.O.O.O
• Title of publication: Creatininium bis(pyridine-2,6-dicarboxylato)chromate(III) pyridine-2,6-dicarboxylic acid hexahydrate
• Authors of publication: Aghabozorg, Hossein; Derikvand, Zohreh; Olmstead, Marilyn M.; Attar Gharamaleki, Jafar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 10
• Pages of publication: m1234 - m1235
• a: 9.086 ± 0.0005 Å
• b: 13.6274 ± 0.0008 Å
• c: 14.7301 ± 0.0008 Å
• α: 65.481 ± 0.002°
• β: 74.685 ± 0.002°
• γ: 77.644 ± 0.002°
• Cell volume: 1589.1 ± 0.16 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.0306
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0749
• Weighted residual factors for all reflections included in the refinement: 0.0769
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes