Information card for entry 4025807

Structure parameters

• Formula: C20 H28 O2
• Calculated formula: C20 H28 O2
• SMILES: c12cccc(OCCCCC)c1cccc2OCCCCC
• 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: 7.2003 ± 0.0004 Å
• b: 14.232 ± 0.0012 Å
• c: 8.4409 ± 0.0005 Å
• α: 90°
• β: 102.96 ± 0.009°
• γ: 90°
• Cell volume: 842.94 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0467
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1178
• Weighted residual factors for all reflections included in the refinement: 0.1205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No