Information card for entry 7035104

Structure parameters

• Common name: 4-(3,5-dimethyl-1H,2H-pyrazolium-4-yl)benzoic acid nitrate
• Formula: C12 H13 N3 O5
• Calculated formula: C12 H13 N3 O5
• SMILES: O=C(O)c1ccc(cc1)c1c([nH][nH+]c1C)C.O=N(=O)[O-]
• Title of publication: The synthesis and characterisation of coordination and hydrogen-bonded networks based on 4-(3,5-dimethyl-1H-pyrazol-4-yl)benzoic acid.
• Authors of publication: Bryant, Macguire R.; Burrows, Andrew D.; Fitchett, Christopher M.; Hawes, Chris S.; Hunter, Sally O.; Keenan, Luke L.; Kelly, David J.; Kruger, Paul E.; Mahon, Mary F.; Richardson, Christopher
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 19
• Pages of publication: 9269 - 9280
• a: 7.4272 ± 0.0004 Å
• b: 8.9566 ± 0.0006 Å
• c: 10.4607 ± 0.0006 Å
• α: 72.81 ± 0.004°
• β: 70.221 ± 0.004°
• γ: 78.066 ± 0.004°
• Cell volume: 621.14 ± 0.07 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1029
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.1213
• Goodness-of-fit parameter for all reflections included in the refinement: 0.876
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No