Information card for entry 2212039

Structure parameters

• Common name: Bis(creatininium) 2,5-dicarboxybenzene-1,4-dicarboxylate
• Chemical name: Bis(creatininium) 2,5-dicarboxybenzene-1,4-dicarboxylate
• Formula: C18 H20 N6 O10
• Calculated formula: C18 H20 N6 O10
• SMILES: C(=O)(c1c(C(=O)O)cc(C(=O)[O-])c(C(=O)O)c1)[O-].O=C1CN(C)C(=[NH2+])N1.CN1C(=[NH2+])NC(=O)C1
• Title of publication: Bis(creatininium) 2,5-dicarboxybenzene-1,4-dicarboxylate
• Authors of publication: Tabatabaee, Masoumeh; Ghassemzadeh, Mitra; Jafari, Padideh; Khavasi, Hamid Reza
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o1001 - o1002
• a: 7.4863 ± 0.0016 Å
• b: 12.825 ± 0.002 Å
• c: 10.846 ± 0.002 Å
• α: 90°
• β: 97.418 ± 0.016°
• γ: 90°
• Cell volume: 1032.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0524
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1087
• Weighted residual factors for all reflections included in the refinement: 0.1129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes