Information card for entry 1557908

Structure parameters

• Chemical name: CdTzTz
• Formula: C38 H32 Cd N6 O6 S3
• Calculated formula: C38 H32 Cd N6 O6 S3
• Title of publication: Quantification of the mixed-valence and intervalence charge transfer properties of a cofacial metal‒organic framework via single crystal electronic absorption spectroscopy
• Authors of publication: Doheny, Patrick W.; Clegg, Jack K.; Tuna, Floriana; Collison, David; Kepert, Cameron J.; D'Alessandro, Deanna M.
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 20
• Pages of publication: 5213 - 5220
• a: 19.0673 ± 0.0003 Å
• b: 26.1197 ± 0.0006 Å
• c: 15.5005 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7719.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 54
• Hermann-Mauguin space group symbol: P c c a
• Hall space group symbol: -P 2a 2ac
• Residual factor for all reflections: 0.0852
• Residual factor for significantly intense reflections: 0.0804
• Weighted residual factors for significantly intense reflections: 0.2123
• Weighted residual factors for all reflections included in the refinement: 0.2173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No