Information card for entry 7233054

Structure parameters

• Common name: zinc(2+) ion 2-[(E)-2-(3-methoxy-2-oxidophenyl)ethenyl]-1,3,3-trimethyl-3H-indol-1-ium ethanol dibromide
• Chemical name: zinc(2+) ion 2-[(E)-2-(3-methoxy-2-oxidophenyl)ethenyl]-1,3,3-trimethyl-3H-indol-1-ium ethanol dibromide
• Formula: C22 H26 Br2 N O3 Zn
• Calculated formula: C22 H26 Br2 N 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: 10.1512 ± 0.0003 Å
• b: 12.0717 ± 0.0004 Å
• c: 21.8754 ± 0.0007 Å
• α: 84.876 ± 0.003°
• β: 77.406 ± 0.002°
• γ: 65.333 ± 0.003°
• Cell volume: 2377.43 ± 0.14 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.063
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1558
• Weighted residual factors for all reflections included in the refinement: 0.1657
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No