Information card for entry 7230426

Structure parameters

• Formula: C19 H20 Br N O
• Calculated formula: C19 H20 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: 8.308 ± 0.0004 Å
• b: 13.9039 ± 0.0008 Å
• c: 13.658 ± 0.0006 Å
• α: 90°
• β: 96.642 ± 0.004°
• γ: 90°
• Cell volume: 1567.1 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0721
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.13
• Weighted residual factors for all reflections included in the refinement: 0.1393
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.7149 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No