Information card for entry 2200590

Structure parameters

• Common name: 2,6-diisopropylbenzene phosphoric acid
• Chemical name: 2,6-Diisopropylbenzene dihydrogen phosphate
• Formula: C12 H19 O4 P
• Calculated formula: C12 H19 O4 P
• SMILES: P(=O)(Oc1c(cccc1C(C)C)C(C)C)(O)O
• Title of publication: One-dimensional P‒OH···O<b>=</b>P hydrogen bonds restricted by the bulky molecule 2,6-diisopropylphenyl dihydrogen phosphate
• Authors of publication: Onoda, Akira; Okamura, Taka-aki; Yamamoto, Hitoshi; Ueyama, Norikazu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 11
• Pages of publication: o1022 - o1024
• a: 10.0298 ± 0.0015 Å
• b: 6.3718 ± 0.0015 Å
• c: 11.2238 ± 0.0014 Å
• α: 90°
• β: 100.685 ± 0.011°
• γ: 90°
• Cell volume: 704.9 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0667
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for all reflections included in the refinement: 0.1057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No