Information card for entry 7230425

Structure parameters

• Formula: C23 H22 N2 O4
• Calculated formula: C23 H22 N2 O4
• Title of publication: Acidochromic spiropyran‒merocyanine stabilisation in the solid state
• Authors of publication: Seiler, Vanessa Kristina; Callebaut, Kevin; Robeyns, Koen; Tumanov, Nikolay; Wouters, Johan; Champagne, Benoît; Leyssens, Tom
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 24
• Pages of publication: 3318
• a: 14.912 ± 0.0004 Å
• b: 6.9922 ± 0.0002 Å
• c: 37.2099 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3879.8 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0657
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.1163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No