Information card for entry 7050129

Structure parameters

• Formula: C11 H8 O2
• Calculated formula: C11 H8 O2
• SMILES: c1ccc2c(c1)C(=O)C(=CC2=O)C
• Title of publication: X-Ray and neutron powder diffraction studies of the crystal structure of vitamin K3Electronic supplementary information (ESI) available: X-ray powder diffraction data. See http://www.rsc.org/suppdata/nj/b3/b306072a/
• Authors of publication: Nowell, Harriott; Paul Attfield, J.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2004
• Journal volume: 28
• Journal issue: 3
• Pages of publication: 406
• a: 11.13247 ± 0.00012 Å
• b: 20.67256 ± 0.00017 Å
• c: 7.44834 ± 0.00005 Å
• α: 90°
• β: 97.985 ± 0.0006°
• γ: 90°
• Cell volume: 1697.52 ± 0.03 ų
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• RFsqd: 0.1076
• Goodness-of-fit parameter for all reflections: 2.96
• Method of determination: powder diffraction
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.598542 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No