Information card for entry 7205805

Structure parameters

• Formula: C15 H15 N3 O4
• Calculated formula: C15 H15 N3 O4
• SMILES: O=N(=O)[O-].O.[nH]1[nH+]c(cc1c1ccccc1)c1ccccc1
• Title of publication: Anion directed supramolecular architecture of pyrazole based ionic salts
• Authors of publication: Singh, Udai P.; Kashyap, Sujata; Singh, Hari Ji; Butcher, Ray J.
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 12
• Pages of publication: 4110
• a: 6.253 ± 0.0002 Å
• b: 14.4187 ± 0.0005 Å
• c: 15.9581 ± 0.0006 Å
• α: 90°
• β: 93.37 ± 0.001°
• γ: 90°
• Cell volume: 1436.3 ± 0.09 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0498
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.1026
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No