Information card for entry 4503444

Structure parameters

• Formula: C12 H21 N5 O6
• Calculated formula: C12 H21 N5 O6
• SMILES: c1([O-])ccc(cc1)N(=O)=O.C(=[NH2+])(N)NCCC[C@@H](C(=O)[O])[NH3+].O
• Title of publication: Studies on the Synthesis, Growth, Crystal Structure, and Nonlinear Optical Properties of a Novel Nonlinear Optical Crystal:l-Argininium-4-nitro Phenolate Monohydrate (LARP)
• Authors of publication: Srinivasan, P.; Vidyalakshmi, Y.; Gopalakrishnan, R.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2008
• Journal volume: 8
• Journal issue: 7
• Pages of publication: 2329
• a: 5.1254 ± 0.0002 Å
• b: 9.3683 ± 0.0003 Å
• c: 31.5145 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1513.21 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0463
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No