Information card for entry 2209544

Structure parameters

• Chemical name: 3,9-Bis(2-hydroxy-2-propyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane 3,9-dioxide hemihydrate
• Formula: C11 H23 O8.5 P2
• Calculated formula: C11 H23 O8.5 P2
• SMILES: P1(=O)(OCC2(CO1)COP(=O)(OC2)C(O)(C)C)C(O)(C)C.O
• Title of publication: 3,9-Bis(2-hydroxy-2-propyl)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane 3,9-dioxide hemihydrate
• Authors of publication: Yu-Hua Zhang; Xiao-Hui Wang; Shan Liu; Cheng Yao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o2620 - o2621
• a: 7.55 ± 0.0015 Å
• b: 10.539 ± 0.002 Å
• c: 21.068 ± 0.004 Å
• α: 86.28 ± 0.03°
• β: 82.4 ± 0.03°
• γ: 77.11 ± 0.03°
• Cell volume: 1618.7 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1443
• Residual factor for significantly intense reflections: 0.0689
• Weighted residual factors for significantly intense reflections: 0.1467
• Weighted residual factors for all reflections included in the refinement: 0.1907
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes