Information card for entry 7225579

Structure parameters

• Chemical name: isonicotinamidium picrate
• Formula: C12 H9 N5 O8
• Calculated formula: C12 H9 N5 O8
• SMILES: [O-]c1c(cc(N(=O)=O)cc1N(=O)=O)N(=O)=O.O=C(N)c1cc[nH+]cc1
• Title of publication: A new organic NLO material isonicotinamidium picrate (ISPA): crystal structure, structural modeling and its physico-chemical properties
• Authors of publication: Jauhar, RO. MU.; Viswanathan, V.; Vivek, P.; Vinitha, G.; Velmurugan, D.; Murugakoothan, P.
• Journal of publication: RSC Adv.
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 63
• Pages of publication: 57977
• a: 14.29 ± 0.005 Å
• b: 7.43 ± 0.005 Å
• c: 14.697 ± 0.005 Å
• α: 90 ± 0.005°
• β: 116.638 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 1394.8 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1095
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.1482
• Weighted residual factors for all reflections included in the refinement: 0.1711
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No