Information card for entry 2100191

Structure parameters

• Common name: d-hexamethylbenzene
• Chemical name: 1,2,3,4,5,6-hexadeuteromethylbenzene
• Formula: C12 D18
• Calculated formula: C12 D18
• SMILES: c1(c(c(C([2H])([2H])[2H])c(c(c1C([2H])([2H])[2H])C([2H])([2H])[2H])C([2H])([2H])[2H])C([2H])([2H])[2H])C([2H])([2H])[2H]
• Title of publication: Determination of the low-temperature structure of hexamethylbenzene
• Authors of publication: Stride, J.A.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 2
• Pages of publication: 200 - 206
• a: 6.1934 ± 0.001 Å
• b: 6.2008 ± 0.0013 Å
• c: 6.2102 ± 0.0009 Å
• α: 90.012 ± 0.015°
• β: 90.116 ± 0.019°
• γ: 90.266 ± 0.013°
• Cell volume: 238.49 ± 0.07 ų
• Ambient diffraction temperature: 80 K
• Number of distinct elements: 2
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Goodness-of-fit parameter for all reflections: 4.44
• Diffraction radiation wavelength: 1.594 Å
• Diffraction radiation type: monchromaticbeam
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No