Information card for entry 7230436

Structure parameters

• Formula: C19 H19 N3 O6
• Calculated formula: C19 H19 N3 O6
• 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: 7.227 ± 0.003 Å
• b: 10.0542 ± 0.001 Å
• c: 12.687 ± 0.003 Å
• α: 80.825 ± 0.014°
• β: 89 ± 0.02°
• γ: 88.089 ± 0.018°
• Cell volume: 909.5 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.125
• Residual factor for significantly intense reflections: 0.0646
• Weighted residual factors for significantly intense reflections: 0.1281
• Weighted residual factors for all reflections included in the refinement: 0.137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No