Information card for entry 4025809

Structure parameters

• Formula: C30 H48 O2
• Calculated formula: C30 H48 O2
• SMILES: c12cccc(OCCCCCCCCCC)c1cccc2OCCCCCCCCCC
• 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: 7.385 ± 0.005 Å
• b: 9.43 ± 0.006 Å
• c: 10.698 ± 0.007 Å
• α: 67.731 ± 0.013°
• β: 78.411 ± 0.014°
• γ: 88.388 ± 0.014°
• Cell volume: 674.4 ± 0.8 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: 0.1064
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for significantly intense reflections: 0.1562
• Weighted residual factors for all reflections included in the refinement: 0.1825
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No