Information card for entry 1557909

Structure parameters

• Chemical name: BPPTzTz
• Formula: C26 H16 N4 S2
• Calculated formula: C26 H16 N4 S2
• 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: 5.665 ± 0.0011 Å
• b: 7.55 ± 0.0015 Å
• c: 22.845 ± 0.005 Å
• α: 80.52 ± 0.03°
• β: 86.53 ± 0.03°
• γ: 88.94 ± 0.03°
• Cell volume: 962 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0707
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.1545
• Weighted residual factors for all reflections included in the refinement: 0.164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No