Information card for entry 7050130

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: 11.11103 ± 0.00025 Å
• b: 20.6416 ± 0.0005 Å
• c: 7.43426 ± 0.0001 Å
• α: 90°
• β: 97.949 ± 0.0009°
• γ: 90°
• Cell volume: 1688.66 ± 0.06 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
• Goodness-of-fit parameter for all reflections: 2.72
• Method of determination: powder diffraction
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No