Information card for entry 2010076

Structure parameters

• Chemical name: N, N1-bis(methoxycarbonyl)-N2-phenylguanidine
• Formula: C11 H13 N3 O4
• Calculated formula: C11 H13 N3 O4
• SMILES: O=C(NC(=N/C(=O)OC)\Nc1ccccc1)OC
• Title of publication: 1,2-Bis(methoxycarbonyl)-3-phenylguanidine
• Authors of publication: Travlos, Spyros Don; White, Julian
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 10
• Pages of publication: 1631 - 1632
• a: 7.89 ± 0.02 Å
• b: 16.824 ± 0.008 Å
• c: 9.5187 ± 0.0014 Å
• α: 90 ± 0.007°
• β: 110.168 ± 0.013°
• γ: 90 ± 0.009°
• Cell volume: 1186 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.046
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for all reflections: 0.126
• Weighted residual factors for significantly intense reflections: 0.1248
• Goodness-of-fit parameter for all reflections: 0.745
• Goodness-of-fit parameter for significantly intense reflections: 0.742
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No