Information card for entry 4500959

Structure parameters

• Formula: C8 H8 O2
• Calculated formula: C8 H8 O2
• SMILES: O=C(Oc1ccccc1)C
• Title of publication: Crystal Morphology as an Evidence of Supramolecular Organization in Adducts of 1,2-Bis(chloromercurio)tetrafluorobenzene with Organic Esters
• Authors of publication: Yakovenko, Andrey A.; Gallegos, Jose H.; Antipin, Mikhail Yu.; Masunov, Artem; Timofeeva, Tatiana V.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 9
• Pages of publication: 3964
• a: 5.8124 ± 0.0004 Å
• b: 7.532 ± 0.0005 Å
• c: 16.655 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 729.14 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0272
• Residual factor for significantly intense reflections: 0.0264
• Weighted residual factors for significantly intense reflections: 0.064
• Weighted residual factors for all reflections included in the refinement: 0.0647
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No