Information card for entry 1559795

Structure parameters

• Formula: C6.286 H6 O2.57
• Calculated formula: C6.285 H6 O2.57
• Title of publication: Accurate crystal structures and chemical properties from NoSpherA2.
• Authors of publication: Kleemiss, Florian; Dolomanov, Oleg V.; Bodensteiner, Michael; Peyerimhoff, Norbert; Midgley, Laura; Bourhis, Luc J.; Genoni, Alessandro; Malaspina, Lorraine A.; Jayatilaka, Dylan; Spencer, John L.; White, Fraser; Grundkötter-Stock, Bernhard; Steinhauer, Simon; Lentz, Dieter; Puschmann, Horst; Grabowsky, Simon
• Journal of publication: Chemical science
• Year of publication: 2020
• Journal volume: 12
• Journal issue: 5
• Pages of publication: 1675 - 1692
• a: 16.2023 ± 0.0011 Å
• b: 16.2023 ± 0.0011 Å
• c: 5.6943 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1294.57 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0162
• Residual factor for significantly intense reflections: 0.0145
• Weighted residual factors for significantly intense reflections: 0.0332
• Weighted residual factors for all reflections included in the refinement: 0.0338
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1216
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No