Information card for entry 7233060

Structure parameters

• Formula: C19 H18 Br2 N2 O3 Zn
• Calculated formula: C19 H18 Br2 N2 O3 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: 17.517 ± 0.007 Å
• b: 15.29 ± 0.004 Å
• c: 7.252 ± 0.002 Å
• α: 90°
• β: 92.47 ± 0.03°
• γ: 90°
• Cell volume: 1940.5 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.2563
• Residual factor for significantly intense reflections: 0.1949
• Weighted residual factors for significantly intense reflections: 0.3823
• Weighted residual factors for all reflections included in the refinement: 0.4257
• Goodness-of-fit parameter for all reflections included in the refinement: 1.439
• Diffraction radiation wavelength: 0.68683 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No