Information card for entry 7230435

Structure parameters

• Formula: C19 H21 Br N O1.5
• Calculated formula: C19 H20.998 Br N O1.499
• 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: 12.8779 ± 0.0005 Å
• b: 10.4911 ± 0.0005 Å
• c: 12.8498 ± 0.0007 Å
• α: 90°
• β: 94.836 ± 0.004°
• γ: 90°
• Cell volume: 1729.87 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0626
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.1086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No