Information card for entry 7220395

Structure parameters

• Formula: C8 H11 O3 P
• Calculated formula: C8 H11 O3 P
• SMILES: c1(c(cccc1C)C)OP(=O)O
• 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: 14.265 ± 0.005 Å
• b: 7.246 ± 0.002 Å
• c: 8.86 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 915.8 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0249
• Residual factor for significantly intense reflections: 0.0247
• Weighted residual factors for significantly intense reflections: 0.0586
• Weighted residual factors for all reflections included in the refinement: 0.0587
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No