Information card for entry 7217545

Structure parameters

• Formula: C25 H41 N8 O6 P
• Calculated formula: C25 H41 N8 O6 P
• SMILES: P(=O)(CC(=O)O)(O)[O-].c1(Cc2c(C)n[nH]c2C)c(C)[nH]nc1C.c1(Cc2c(C)[nH][nH+]c2C)c(C)n[nH]c1C.OC
• 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: 15.269 ± 0.003 Å
• b: 8.82 ± 0.002 Å
• c: 21.635 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2913.6 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0858
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1342
• Weighted residual factors for all reflections included in the refinement: 0.1532
• Goodness-of-fit parameter for all reflections included in the refinement: 0.933
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7216723
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No