Information card for entry 7216724

Structure parameters

• Formula: C34 H46 N8 O6 P2
• Calculated formula: C34 H46 N8 O6 P2
• SMILES: P(=O)(O)(O)c1ccccc1.P(=O)(O)([O-])c1ccccc1.n1[nH]c(c(c1C)Cc1c([nH][nH+]c1C)C)C.n1[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: 26.1677 ± 0.001 Å
• b: 16.0917 ± 0.0008 Å
• c: 8.6296 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3633.8 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1077
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1125
• Weighted residual factors for all reflections included in the refinement: 0.1441
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No