Information card for entry 4025805

Structure parameters

• Formula: C16 H20 O2
• Calculated formula: C16 H20 O2
• SMILES: c1ccc2c(OCCC)cccc2c1OCCC
• 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: 6.436 ± 0.002 Å
• b: 7.537 ± 0.002 Å
• c: 7.554 ± 0.003 Å
• α: 71.507 ± 0.007°
• β: 87.585 ± 0.007°
• γ: 71.475 ± 0.008°
• Cell volume: 328.8 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0522
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.1047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No