Information card for entry 4025813

Structure parameters

• Formula: C28 H34 N2 O4
• Calculated formula: C28 H34 N2 O4
• SMILES: N1(C(=O)c2ccc3C(=O)N(C(=O)c4ccc(C1=O)c2c34)[C@H](C)CCCCC)[C@H](C)CCCCC
• 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: 41.893 ± 0.002 Å
• b: 6.8695 ± 0.0003 Å
• c: 8.4203 ± 0.0003 Å
• α: 90°
• β: 90.833 ± 0.002°
• γ: 90°
• Cell volume: 2422.97 ± 0.18 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.1232
• Residual factor for significantly intense reflections: 0.0752
• Weighted residual factors for significantly intense reflections: 0.1224
• Weighted residual factors for all reflections included in the refinement: 0.1414
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No