Information card for entry 7216725

Structure parameters

• Formula: C14 H23 N4 O5 P
• Calculated formula: C14 H23 N4 O5 P
• SMILES: P(=O)(O)([O-])CCC(=O)O.[nH]1[nH+]c(c(c1C)Cc1c(n[nH]c1C)C)C
• Title of publication: A supramolecular approach towards the construction of molecular salts using phosphonic acid and pyrazole
• Authors of publication: Singh, Udai P.; Narang, Shikha
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 33
• Pages of publication: 7777
• a: 10.364 ± 0.003 Å
• b: 16.227 ± 0.004 Å
• c: 11.093 ± 0.003 Å
• α: 90°
• β: 102.843 ± 0.012°
• γ: 90°
• Cell volume: 1818.9 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1719
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.1236
• Weighted residual factors for all reflections included in the refinement: 0.1534
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No