Information card for entry 4505774

Structure parameters

• Chemical name: p-Phenylazoanilinium butanebisphosphonate
• Formula: C28 H34 N6 O6 P2
• Calculated formula: C28 H34 N6 O6 P2
• SMILES: C(CCCP(=O)(O)[O-])P(=O)(O)[O-].[NH3+]c1ccc(cc1)/N=N/c1ccccc1.[NH3+]c1ccc(cc1)/N=N/c1ccccc1
• Title of publication: Supramolecular Isomerism and Isomorphism in the Structures of 1,4-Butanebisphosphonic Acid and Its Organic Ammonium Salts
• Authors of publication: Mahmoudkhani, Amir H.; Langer, Vratislav
• Journal of publication: Crystal Growth & Design
• Year of publication: 2002
• Journal volume: 2
• Journal issue: 1
• Pages of publication: 21
• a: 65.3761 ± 0.0008 Å
• b: 6.3533 ± 0.0001 Å
• c: 7.4586 ± 0.0001 Å
• α: 90°
• β: 90.291 ± 0.001°
• γ: 90°
• Cell volume: 3097.92 ± 0.07 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No