Information card for entry 2016064

Structure parameters

• Chemical name: Naphthalene-1,6-diol
• Formula: C10 H8 O2
• Calculated formula: C10 H8 O2
• SMILES: Oc1cccc2cc(O)ccc12
• Title of publication: Naphthalene-1,6-diol: a three-dimensional framework built from O—H···O, O—H···π and C—H···O hydrogen bonds
• Authors of publication: Marciniak, Bernard
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o419 - o422
• a: 11.5109 ± 0.0019 Å
• b: 16.882 ± 0.003 Å
• c: 7.9362 ± 0.0019 Å
• α: 90°
• β: 93.034 ± 0.017°
• γ: 90°
• Cell volume: 1540.1 ± 0.5 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 3
• 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: 0.0873
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1237
• Weighted residual factors for all reflections included in the refinement: 0.14
• Goodness-of-fit parameter for all reflections included in the refinement: 1.175
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes