Information card for entry 7211781

Structure parameters

• Chemical name: EH-01-65-10 (ethylpropion-3-yl) methoxy nitro- spiropyran
• Formula: C25 H28 N2 O6
• Calculated formula: C25 H28 N2 O6
• SMILES: N1(C2(C(c3ccccc13)(C)C)C=Cc1c(O2)c(OC)cc(N(=O)=O)c1)CCCC(=O)OCC
• Title of publication: The balance between closed and open forms of spiropyrans in the solid state
• Authors of publication: Aakeröy, Christer B.; Hurley, Evan P.; Desper, John; Natali, Manuel; Douglawi, Antoin; Giordani, Silvia
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 4
• Pages of publication: 1027
• a: 15.1881 ± 0.0013 Å
• b: 12.6063 ± 0.001 Å
• c: 12.1356 ± 0.001 Å
• α: 90°
• β: 103.863 ± 0.003°
• γ: 90°
• Cell volume: 2255.9 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0474
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.1082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No