Information card for entry 4025811

Structure parameters

• Formula: C22 H22 N2 O4
• Calculated formula: C22 H22 N2 O4
• SMILES: C1(=O)c2c3c(C(=O)N1CCCC)ccc1C(=O)N(c(=O)c(c31)cc2)CCCC
• 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: 5.223 ± 0.001 Å
• b: 7.84 ± 0.002 Å
• c: 11.132 ± 0.003 Å
• α: 103.716 ± 0.002°
• β: 94.279 ± 0.002°
• γ: 93.858 ± 0.003°
• Cell volume: 439.9 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0437
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1229
• Weighted residual factors for all reflections included in the refinement: 0.1262
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No