Information card for entry 2209500

Structure parameters

• Chemical name: [(1H-Benzimidazol-2-ylmethyl)iminodimethylene]diphosphonic acid dihydrate
• Formula: C10 H19 N3 O8 P2
• Calculated formula: C10 H19 N3 O8 P2
• SMILES: c12ccccc1[nH]c(CN(CP(=O)(O)O)CP(=O)(O)O)n2.O.O
• Title of publication: [(1<i>H</i>-Benzimidazol-2-ylmethyl)iminodimethylene]diphosphonic acid dihydrate
• Authors of publication: Tong, Jian-Wei; Ma, Li-Fang; Cao, Deng-Ke; Li, Yi-Zhi; Zheng, Li-Min
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o2694 - o2696
• a: 7.0336 ± 0.0008 Å
• b: 11.5822 ± 0.0013 Å
• c: 18.935 ± 0.002 Å
• α: 90°
• β: 91.252 ± 0.002°
• γ: 90°
• Cell volume: 1542.2 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.0846
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for significantly intense reflections: 0.1524
• Weighted residual factors for all reflections included in the refinement: 0.1614
• Goodness-of-fit parameter for all reflections included in the refinement: 0.949
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes