Information card for entry 7239123

Structure parameters

• Formula: C8 H8 O5
• Calculated formula: C8 H8 O5
• Title of publication: Concurrent formation of furan-2,5- and furan-2,4-dicarboxylic acid: unexpected aspects of the Henkel reaction
• Authors of publication: Thiyagarajan, Shanmugam; Pukin, Aliaksei; van Haveren, Jacco; Lutz, Martin; van Es, Daan S.
• Journal of publication: RSC Adv.
• Year of publication: 2013
• Journal volume: 3
• Journal issue: 36
• Pages of publication: 15678
• a: 15.2706 ± 0.0019 Å
• b: 11.075 ± 0.0013 Å
• c: 11.6658 ± 0.0014 Å
• α: 90°
• β: 122.294 ± 0.003°
• γ: 90°
• Cell volume: 1667.8 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0516
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No