Information card for entry 7211780

Structure parameters

• Chemical name: EH-01-64-02 (ethylpropion-3-yl) nitro- spiropyran
• Formula: C24 H26 N2 O5
• Calculated formula: C24 H26 N2 O5
• SMILES: N1(C2(C(c3ccccc13)(C)C)C=Cc1c(O2)ccc(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: 23.033 ± 0.003 Å
• b: 14.036 ± 0.002 Å
• c: 27.135 ± 0.004 Å
• α: 90°
• β: 98.508 ± 0.003°
• γ: 90°
• Cell volume: 8676 ± 2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2143
• Residual factor for significantly intense reflections: 0.0849
• Weighted residual factors for significantly intense reflections: 0.1995
• Weighted residual factors for all reflections included in the refinement: 0.2481
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No