Information card for entry 1508258

Structure parameters

• Formula: C14 H14 O6
• Calculated formula: C14 H14 O6
• Title of publication: C(Ar)-h···o hydrogen bonds in substituted isobenzofuranone derivatives: geometric, topological, and NMR characterization.
• Authors of publication: Sigalov, Mark V.; Doronina, Evgeniya P.; Sidorkin, Valery F.
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2012
• Journal volume: 116
• Journal issue: 29
• Pages of publication: 7718 - 7725
• a: 6.749 ± 0.0007 Å
• b: 26.529 ± 0.003 Å
• c: 15.082 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2700.3 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 64
• Hermann-Mauguin space group symbol: C m c a
• Hall space group symbol: -C 2ac 2
• Residual factor for all reflections: 0.0721
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1354
• Weighted residual factors for all reflections included in the refinement: 0.1491
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No