Information card for entry 2022338

Structure parameters

• Common name: K2tBudmxCr2Cl2
• Chemical name: Dipotassium di-μ-chlorido-{μ-2,2'-[(10,10-dimethyl-9<i>H</i>-xanthene-1,8-diyl)bis(5-<i>tert</i>-butyl-2<i>H</i>-pyrrol-2-ylidene)bis(methanylylidene)]bis(5-<i>tert</i>-butyl-1<i>H</i>-pyrrol-1-ide)-κ^4^<i>N</i>,<i>N</i>':<i>N</i>'',<i>N</i>'''}dichromium(I)‒tetrahydrofuran‒diethyl ether (1/0/5/0.5)
• Formula: C65 H89 Cl2 Cr2 K2 N4 O5
• Calculated formula: C65 H89 Cl2 Cr2 K2 N4 O5
• Title of publication: Syntheses and solid-state structures of two cofacial (bis)dipyrrin dichromium complexes in different charge states
• Authors of publication: Carsch, Kurtis; Elder, Shelby E.; Dogutan, Dilek K.; Nocera, Daniel G.; Yang, Junyu; Zheng, Shao-Liang; Daniel, Timothy; Betley, Theodore A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 3
• Pages of publication: 161 - 166
• a: 17.554 ± 0.002 Å
• b: 16.64 ± 0.003 Å
• c: 22.267 ± 0.003 Å
• α: 90°
• β: 90.785 ± 0.005°
• γ: 90°
• Cell volume: 6503.5 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0839
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.1659
• Weighted residual factors for all reflections included in the refinement: 0.1741
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes