Information card for entry 2300271

Structure parameters

• Chemical name: 1,4-benzenedimethanol
• Formula: C8 H10 O2
• Calculated formula: C8 H10 O2
• SMILES: OCc1ccc(cc1)CO
• Title of publication: <i>PSSP</i>, a computer program for the crystal structure solution of molecular materials from X-ray powder diffraction data
• Authors of publication: Pagola, Silvina; Stephens, Peter W.
• Journal of publication: Journal of Applied Crystallography
• Year of publication: 2010
• Journal volume: 43
• Journal issue: 2
• Pages of publication: 370 - 376
• a: 9.8417 ± 0.0003 Å
• b: 15.4813 ± 0.0004 Å
• c: 4.8422 ± 0.0001 Å
• α: 90°
• β: 101.258 ± 0.002°
• γ: 90°
• Cell volume: 723.57 ± 0.03 ų
• Cell temperature: 298 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• RFsqd: 0.09823
• Residual factor R(I) for significantly intense reflections: 0.0815
• Goodness-of-fit parameter for all reflections: 1.56
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 1.1499 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No