Information card for entry 4510845

Structure parameters

• Chemical name: 4-phenoxyphenol acetonitrile clathrate
• Formula: C12.33 H10.5 N0.17 O2
• Calculated formula: C12.3333 H10.5 N0.166667 O2
• Title of publication: 4-Phenoxyphenol: A Porous Molecular Material
• Authors of publication: Thomas, Lynne H.; Cheung, Elaine; Jones, Andrew O. F.; Kallay, Andras A.; Lemée-Cailleau, Marie-Hélène; McIntyre, Garry J.; Wilson, Chick C.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 4
• Pages of publication: 1746
• a: 28.785 ± 0.005 Å
• b: 28.785 ± 0.005 Å
• c: 5.987 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4296 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0874
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.0925
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.344
• Diffraction radiation type: neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No