Information card for entry 2200925

Structure parameters

• Chemical name: Bis phenylguanidinium carbonate monohydrate
• Formula: C15 H22 N6 O4
• Calculated formula: C15 H22 N6 O4
• SMILES: O=C([O-])[O-].O.NC(=[NH2+])Nc1ccccc1.NC(=[NH2+])Nc1ccccc1
• Title of publication: Bis(phenylguanidinium) carbonate monohydrate
• Authors of publication: Kolev, Tsonko; Todorov, Todor; Petrova, Rosica
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 2
• Pages of publication: o111 - o113
• a: 15.527 ± 0.003 Å
• b: 10.648 ± 0.005 Å
• c: 13.081 ± 0.005 Å
• α: 90°
• β: 125.98 ± 0.02°
• γ: 90°
• Cell volume: 1750.1 ± 1.2 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: 0.0781
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.1261
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes