Information card for entry 2210651

Structure parameters

• Common name: Dianin's compound trichloroacetonitrile clathrate
• Chemical name: 4-(2,2,4-trimethylchroman-4-yl)phenol‒trichloroacetonitrile (6/1)
• Formula: C110 H120 Cl3 N O12
• Calculated formula: C110 H120 Cl3 N O12
• Title of publication: Dianin's compound trichloroacetonitrile clathrate
• Authors of publication: Tia Jacobs; Gareth O. Lloyd; Martin W. Bredenkamp
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4400 - o4402
• a: 26.8141 ± 0.0013 Å
• b: 26.8141 ± 0.0013 Å
• c: 10.8765 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 6772.5 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.062
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.138
• Weighted residual factors for all reflections included in the refinement: 0.144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes