Information card for entry 7220397

Structure parameters

• Formula: C12 H21 O5 P
• Calculated formula: C12 H21 O5 P
• SMILES: c1(c(cccc1C)C)OP(=O)(C(C)(C)O)O.CO
• Title of publication: 2,6-Dimethylphenol derived H-phosphonate and α-hydroxyphosphonate: facile synthesis, crystal chemistry, supramolecular association and metal complexation
• Authors of publication: Hossain, Sazzat; Gupta, Sandeep K.; Murugavel, Ramaswamy
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 23
• Pages of publication: 4355
• a: 21.412 ± 0.005 Å
• b: 7.5902 ± 0.0015 Å
• c: 18.474 ± 0.004 Å
• α: 90°
• β: 105.45 ± 0.004°
• γ: 90°
• Cell volume: 2893.9 ± 1.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0329
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.0876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No