Information card for entry 7027033

Structure parameters

• Formula: C8 H6 O2
• Calculated formula: C8 H6 O2
• SMILES: O1Cc2ccccc2C1=O
• Title of publication: The reactions of heterocyclic organotellurium and selenium compounds with triiron dodecacarbonyl
• Authors of publication: Majeed, Zulfiqar; McWhinnie, William R.; Paxton, Keith; Hamor, Thomas A.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1998
• Journal issue: 23
• Pages of publication: 3947
• a: 7.76 ± 0.002 Å
• b: 10.799 ± 0.003 Å
• c: 8.234 ± 0.003 Å
• α: 90°
• β: 112.88 ± 0.02°
• γ: 90°
• Cell volume: 635.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0986
• Residual factor for significantly intense reflections: 0.0739
• Weighted residual factors for all reflections: 0.2246
• Weighted residual factors for significantly intense reflections: 0.1944
• Goodness-of-fit parameter for all reflections: 1.193
• Goodness-of-fit parameter for significantly intense reflections: 1.161
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No