Information card for entry 2232720

Structure parameters

• Common name: 1,3-diisopropyl-naphthalene
• Chemical name: 1,3-Bis(propan-2-yl)naphthalene
• Formula: C16 H20
• Calculated formula: C16 H20
• SMILES: c1(C(C)C)cc(C(C)C)cc2ccccc12
• Title of publication: 1,3-Bis(propan-2-yl)naphthalene
• Authors of publication: Schröder, Bernd; Gomes, Ligia Rebelo; Low, John Nicolson
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3334
• a: 16.1044 ± 0.0012 Å
• b: 8.2099 ± 0.0005 Å
• c: 19.0303 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2516.1 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 2
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0581
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1004
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes