Information card for entry 1564107

Structure parameters

• Chemical name: ZnFTzTz
• Formula: C38 H30 F2 N6 O6 S3 Zn
• Calculated formula: C32 H16 F2 N4 O4 S3 Zn
• Title of publication: Substituent effects on through-space intervalence charge transfer in cofacial metal-organic frameworks.
• Authors of publication: Doheny, Patrick W.; Hua, Carol; Chan, Bun; Tuna, Floriana; Collison, David; Kepert, Cameron J.; D'Alessandro, Deanna M
• Journal of publication: Faraday discussions
• Year of publication: 2021
• Journal volume: 231
• Journal issue: 0
• Pages of publication: 152 - 167
• a: 26.0566 ± 0.0002 Å
• b: 18.5354 ± 0.0002 Å
• c: 15.6738 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7569.97 ± 0.11 ų
• Cell temperature: 150.01 ± 0.1 K
• Ambient diffraction temperature: 150.01 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.071
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.2036
• Weighted residual factors for all reflections included in the refinement: 0.2099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No