Information card for entry 7233055

Structure parameters

• Formula: C19 H22 Cl3 N O2 Zn
• Calculated formula: C19 H22 Cl3 N O2 Zn
• Title of publication: A coloring tool for spiropyrans: solid state metal‒organic complexation versus salification
• Authors of publication: Seiler, Vanessa Kristina; Robeyns, Koen; Tumanov, Nikolay; Cinčić, Dominik; Wouters, Johan; Champagne, Benoit; Leyssens, Tom
• Journal of publication: CrystEngComm
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 33
• Pages of publication: 4925
• a: 8.289 ± 0.0005 Å
• b: 21.5395 ± 0.0016 Å
• c: 12.2257 ± 0.0011 Å
• α: 90°
• β: 97.748 ± 0.007°
• γ: 90°
• Cell volume: 2162.9 ± 0.3 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 6
• 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: 0.1045
• Residual factor for significantly intense reflections: 0.0651
• Weighted residual factors for significantly intense reflections: 0.1083
• Weighted residual factors for all reflections included in the refinement: 0.1217
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No