Information card for entry 7113279

Structure parameters

• Common name: HOTMK-biscyclohexanone
• Formula: C31 H40 O5
• Calculated formula: C31 H40 O5
• Title of publication: Hydrogen-bond quenching of photodecarbonylation in the solid state and recovery of reactivity by co-crystallization
• Authors of publication: Zhang, Jing; Gembicky, Milan; Messerschmidt, Marc; Coppens, Philip
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2007
• Journal issue: 23
• Pages of publication: 2399 - 2401
• a: 7.7459 ± 0.0001 Å
• b: 11.0192 ± 0.0002 Å
• c: 16.6519 ± 0.0003 Å
• α: 109.259 ± 0.001°
• β: 92.645 ± 0.001°
• γ: 90.754 ± 0.001°
• Cell volume: 1339.72 ± 0.04 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0527
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.0942
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7101968
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No