Information card for entry 7230438

Structure parameters

• Formula: C23 H22 Br N O
• Calculated formula: C23 H22 Br N O
• 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: 17.8583 ± 0.0018 Å
• b: 15.1686 ± 0.001 Å
• c: 6.9757 ± 0.0003 Å
• α: 90°
• β: 93.704 ± 0.007°
• γ: 90°
• Cell volume: 1885.7 ± 0.2 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 5
• 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: 0.0873
• Residual factor for significantly intense reflections: 0.0697
• Weighted residual factors for significantly intense reflections: 0.1803
• Weighted residual factors for all reflections included in the refinement: 0.1897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No