Information card for entry 8103099

Structure parameters

• Chemical name: 1,1'-(1,4-butanediyl)bis(imidazole) 1,4-Butylenediphosphonate
• Formula: C18 H42 N4 O14 P4
• Calculated formula: C18 H42 N4 O14 P4
• Title of publication: Crystal structure of 1,1'-(1,4-butanediyl)bis(imidazolium) 1,4-butylene- diphosphonate — 1,4-butylenediphosphonic acid — water (1:1:2), [C10H16N4][C4H10O6P2] · C4H12O6P2 · 2H2O
• Authors of publication: Wei-Qiu Kan; Jian-Fang Ma
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2011
• Journal volume: 226
• Journal issue: 1
• Pages of publication: 73
• a: 8.42 ± 0.005 Å
• b: 9.005 ± 0.005 Å
• c: 10.608 ± 0.005 Å
• α: 69.768 ± 0.005°
• β: 75.004 ± 0.005°
• γ: 88.638 ± 0.005°
• Cell volume: 727.1 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0504
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.1136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No