Information card for entry 7051321

Structure parameters

• Common name: 1,8-dimethylnaphthalene
• Chemical name: 1,8-dimethylnaphthalene
• Formula: C12 H12
• Calculated formula: C12 H12
• SMILES: c1(cccc2c1c(ccc2)C)C
• Title of publication: Methyl group librations in sterically hindered dimethylnaphthalene molecules: neutron diffraction studies of 1,8-dimethylnaphthalene between 50 and 200 K
• Authors of publication: Wilson, Chick C.; Nowell, Harriott
• Journal of publication: New Journal of Chemistry
• Year of publication: 2000
• Journal volume: 24
• Journal issue: 12
• Pages of publication: 1063
• a: 9.646 ± 0.002 Å
• b: 6.904 ± 0.002 Å
• c: 16.131 ± 0.004 Å
• α: 90°
• β: 124.43 ± 0.02°
• γ: 90°
• Cell volume: 886.1 ± 0.4 ų
• Cell temperature: 50 ± 1 K
• Ambient diffraction temperature: 50 ± 1 K
• Number of distinct elements: 2
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0743
• Residual factor for significantly intense reflections: 0.0743
• Weighted residual factors for significantly intense reflections: 0.1823
• Weighted residual factors for all reflections included in the refinement: 0.1823
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation probe: neutron
• Diffraction radiation type: neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No