Information card for entry 2212193

Structure parameters

• Chemical name: Tetrakis(guanidinium) butane-1,2,3,4-tetracarboxylate
• Formula: C12 H30 N12 O8
• Calculated formula: C12 H30 N12 O8
• SMILES: C(=O)(C[C@@H](C(=O)[O-])[C@H](CC(=O)[O-])C(=O)[O-])[O-].C(=[NH2+])(N)N.C(=[NH2+])(N)N.C(=[NH2+])(N)N.C(=[NH2+])(N)N
• Title of publication: Tetrakis(guanidinium) butane-1,2,3,4-tetracarboxylate
• Authors of publication: McKee, Vickie; Najafpour, M. Mahdi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o741 - o743
• a: 13.0411 ± 0.0013 Å
• b: 8.9177 ± 0.0009 Å
• c: 18.8692 ± 0.0019 Å
• α: 90°
• β: 98.289 ± 0.002°
• γ: 90°
• Cell volume: 2171.5 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0466
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.0887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes