Information card for entry 2015479

Structure parameters

• Chemical name: 1-(Isopropylideneamino)guanidinium 2-nitrobenzoate
• Formula: C11 H15 N5 O4
• Calculated formula: C11 H15 N5 O4
• SMILES: c1(c(cccc1)N(=O)=O)C(=O)[O-].[NH2+]=C(N)NN=C(C)C
• Title of publication: 1-(Isopropylideneamino)guanidinium 2-nitrobenzoate: formation of corrugated sheets from <i>R</i>~2~^2^(8) and <i>R</i>~6~^4^(16) rings
• Authors of publication: Janet M. S. Skakle; James L. Wardell; Solange M. S. V. Wardell
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o476 - o477
• a: 7.8683 ± 0.0004 Å
• b: 19.4979 ± 0.0012 Å
• c: 9.1273 ± 0.0005 Å
• α: 90°
• β: 98.968 ± 0.003°
• γ: 90°
• Cell volume: 1383.15 ± 0.13 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0985
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1186
• Weighted residual factors for all reflections included in the refinement: 0.1328
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes