Information card for entry 2006298

Structure parameters

• Chemical name: bis(phenyl)-1-carbamoylguanidinium phenylcarbamidonitrilate
• Formula: C22 H21 N7 O2
• Calculated formula: C22 H21 N7 O2
• SMILES: c1(ccccc1)NC(=O)[N-]C#N.c1(ccccc1)NC(=O)NC(=[NH2+])Nc1ccccc1
• Title of publication: Bis(phenyl)-1-carbamoylguanidinium <i>N</i>-Phenylcarbamidonitrilate. Revision of an Earlier Proposal
• Authors of publication: Frank H. Herbstein; Moshe Kapon; Quin-Chuang Yang
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 7
• Pages of publication: 922 - 925
• a: 7.638 ± 0.002 Å
• b: 10.603 ± 0.003 Å
• c: 14.364 ± 0.005 Å
• α: 107.63 ± 0.02°
• β: 94.57 ± 0.02°
• γ: 107.12 ± 0.02°
• Cell volume: 1041.2 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0519
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for all reflections: 0.1007
• Weighted residual factors for significantly intense reflections: 0.092
• Goodness-of-fit parameter for all reflections: 1.062
• Goodness-of-fit parameter for significantly intense reflections: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No