Information card for entry 2100231

Structure parameters

• Common name: Hemi-quinol pyridine adduct
• Formula: C16 H16 N2 O2
• Calculated formula: C16 H16 N2 O2
• SMILES: c1cccnc1.c1cccnc1.Oc1ccc(cc1)O
• Title of publication: Formation of quinol co-crystals with hydrogen-bond acceptors
• Authors of publication: Oswald, Iain D. H.; Motherwell, W. D. Samuel; Parsons, Simon
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 1
• Pages of publication: 46 - 57
• a: 6.499 ± 0.0009 Å
• b: 16.459 ± 0.002 Å
• c: 7.1794 ± 0.001 Å
• α: 90°
• β: 112.986 ± 0.003°
• γ: 90°
• Cell volume: 706.98 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1041
• Residual factor for significantly intense reflections: 0.0834
• Weighted residual factors for significantly intense reflections: 0.1646
• Weighted residual factors for all reflections included in the refinement: 0.1716
• Goodness-of-fit parameter for all reflections included in the refinement: 1.33
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No