Information card for entry 2205648

Structure parameters

• Common name: 1,5-Pentylenebisphosphonic Acid
• Chemical name: Pentane-1,5-bisphosphonic acid
• Formula: C5 H14 O6 P2
• Calculated formula: C5 H14 O6 P2
• SMILES: P(=O)(O)(O)CCCCCP(=O)(O)O
• Title of publication: Pentane-1,5-bisphosphonic acid
• Authors of publication: McLauchlan, Craig C.; Ziegler, Amanda J.; Herlinger, Albert W.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 5
• Pages of publication: o1359 - o1361
• a: 9.4776 ± 0.0009 Å
• b: 10.7072 ± 0.0012 Å
• c: 10.0023 ± 0.0011 Å
• α: 90°
• β: 99.463 ± 0.008°
• γ: 90°
• Cell volume: 1001.21 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0463
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0916
• Weighted residual factors for all reflections included in the refinement: 0.0956
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes