Information card for entry 4132267

Structure parameters

• Formula: C33 H31 N5 O S2
• Calculated formula: C33 H31 N5 O S2
• 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: 10.469 ± 0.0005 Å
• b: 11.9902 ± 0.0005 Å
• c: 12.8629 ± 0.0006 Å
• α: 111.386 ± 0.004°
• β: 96.819 ± 0.004°
• γ: 98.464 ± 0.004°
• Cell volume: 1460.78 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0717
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.167
• Weighted residual factors for all reflections included in the refinement: 0.1733
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No