Information card for entry 4132266

Structure parameters

• Formula: C42 H28 N4 O8 S4 Zn2
• Calculated formula: C42 H28 N4 O8 S4 Zn2
• Title of publication: Through-Space Intervalence Charge Transfer as a Mechanism for Charge Delocalization in Metal-Organic Frameworks.
• Authors of publication: Hua, Carol; Doheny, Patrick W.; Ding, Bowen; Chan, Bun; Yu, Michelle; Kepert, Cameron J.; D'Alessandro, Deanna M
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 21
• Pages of publication: 6622 - 6630
• a: 14.5894 ± 0.0002 Å
• b: 14.6248 ± 0.0002 Å
• c: 29.1828 ± 0.0004 Å
• α: 100.657 ± 0.001°
• β: 101.01 ± 0.001°
• γ: 90.253 ± 0.001°
• Cell volume: 6001.52 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1305
• Residual factor for significantly intense reflections: 0.1263
• Weighted residual factors for significantly intense reflections: 0.2081
• Weighted residual factors for all reflections included in the refinement: 0.21
• Goodness-of-fit parameter for all reflections included in the refinement: 1.258
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No