Information card for entry 4025808

Structure parameters

• Formula: C26 H40 O2
• Calculated formula: C26 H40 O2
• SMILES: c12cccc(OCCCCCCCC)c1cccc2OCCCCCCCC
• 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: 7.2228 ± 0.0004 Å
• b: 9.2274 ± 0.0006 Å
• c: 9.3317 ± 0.0006 Å
• α: 63.944 ± 0.003°
• β: 89.954 ± 0.004°
• γ: 89.959 ± 0.003°
• Cell volume: 558.73 ± 0.06 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: 0.059
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1579
• Weighted residual factors for all reflections included in the refinement: 0.1898
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No