Information card for entry 7233051

Structure parameters

• Formula: C49 H48 Cl4 N2 O3 Zn2
• Calculated formula: C49 H48 Cl4 N2 O3 Zn2
• 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: 8.8991 ± 0.0003 Å
• b: 13.0969 ± 0.0004 Å
• c: 19.863 ± 0.0006 Å
• α: 90°
• β: 90.033 ± 0.003°
• γ: 90°
• Cell volume: 2315.04 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0326
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.077
• Weighted residual factors for all reflections included in the refinement: 0.0787
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No