Information card for entry 7217544

Structure parameters

• Formula: C15 H30 N4 O8 P2
• Calculated formula: C13 H24 N4 O7 P2
• SMILES: [nH]1[nH+]c(C)c(c1C)Cc1c([nH][nH+]c1C)C.P(=O)([O-])(O)C(P(=O)(O)[O-])(O)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: 11.4912 ± 0.0009 Å
• b: 9.4729 ± 0.0007 Å
• c: 22.7526 ± 0.0018 Å
• α: 90°
• β: 118.245 ± 0.004°
• γ: 90°
• Cell volume: 2181.8 ± 0.3 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: 0.1032
• Residual factor for significantly intense reflections: 0.0759
• Weighted residual factors for significantly intense reflections: 0.2319
• Weighted residual factors for all reflections included in the refinement: 0.2439
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7216722
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No