Information card for entry 2017894

Structure parameters

• Chemical name: 5,5'-Bis(hydroxymethyl)-3,3'-dimethoxy-2,2'-biphenyldiol
• Formula: C16 H18 O6
• Calculated formula: C16 H18 O6
• SMILES: COc1cc(CO)cc(c1O)c1cc(CO)cc(c1O)OC
• Title of publication: 5,5'-Bis(hydroxymethyl)-3,3'-dimethoxybiphenyl-2,2'-diol with a new three-dimensional 3-modal topology of synthons
• Authors of publication: Langer, Vratislav; Lundquist, Knut
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o606 - o608
• a: 12.4911 ± 0.0006 Å
• b: 8.51 ± 0.0004 Å
• c: 13.2883 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1412.54 ± 0.12 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 3
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0492
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.1083
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes