Information card for entry 4025806

Structure parameters

• Formula: C18 H24 O2
• Calculated formula: C18 H24 O2
• SMILES: c12cccc(OCCCC)c1cccc2OCCCC
• Title of publication: A Systematic Study of Thermochromic Aromatic Donor-Acceptor Materials
• Authors of publication: Paul M. Alvey; Joseph J. Reczek; Vincent Lynch; Brent L. Iverson
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 7682 - 7690
• a: 6.849 ± 0.002 Å
• b: 8.04 ± 0.003 Å
• c: 8.248 ± 0.004 Å
• α: 70.981 ± 0.009°
• β: 67.81 ± 0.01°
• γ: 68.179 ± 0.012°
• Cell volume: 381.2 ± 0.3 ų
• Cell temperature: 233 ± 2 K
• Ambient diffraction temperature: 233 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0766
• Residual factor for significantly intense reflections: 0.072
• Weighted residual factors for significantly intense reflections: 0.1707
• Weighted residual factors for all reflections included in the refinement: 0.1734
• Goodness-of-fit parameter for all reflections included in the refinement: 1.559
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No