Information card for entry 7211782

Structure parameters

• Chemical name: EH-01-64-04 nitro- methoxy- hydroxyethyl spiropyran
• Formula: C21 H22 N2 O5
• Calculated formula: C21 H22 N2 O5
• SMILES: N1(C(=C\C=C\2C(=O)C(=CC(=C2)N(=O)=O)OC)\C(c2ccccc12)(C)C)CCO
• 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: 6.7336 ± 0.0003 Å
• b: 30.1846 ± 0.0012 Å
• c: 9.5144 ± 0.0004 Å
• α: 90°
• β: 96.314 ± 0.002°
• γ: 90°
• Cell volume: 1922.08 ± 0.14 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0498
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1139
• Weighted residual factors for all reflections included in the refinement: 0.1205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No