Information card for entry 7233056

Structure parameters

• Common name: zinc(2+) ion bis(1,3,3-trimethyl-2-[(E)-2-(5-nitro-2-oxidophenyl)ethenyl]-3H-indol-1-ium) dichloride
• Chemical name: zinc(2+) ion bis(1,3,3-trimethyl-2-[(E)-2-(5-nitro-2-oxidophenyl)ethenyl]-3H-indol-1-ium) dichloride
• Formula: C38 H36 Cl2 N4 O6 Zn
• Calculated formula: C38 H36 Cl2 N4 O6 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: 8.8651 ± 0.00016 Å
• b: 14.8667 ± 0.0004 Å
• c: 15.2523 ± 0.0005 Å
• α: 113.831 ± 0.003°
• β: 94.587 ± 0.002°
• γ: 91.7161 ± 0.0019°
• Cell volume: 1828.62 ± 0.09 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: 0.0393
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.1049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No