Information card for entry 4131421

Structure parameters

• Formula: C96 H118 Si4
• Calculated formula: C96 H118 Si4
• Title of publication: Tuning Singlet Fission in π-Bridge-π Chromophores.
• Authors of publication: Kumarasamy, Elango; Sanders, Samuel N.; Tayebjee, Murad J. Y.; Asadpoordarvish, Amir; Hele, Timothy J. H.; Fuemmeler, Eric G.; Pun, Andrew B.; Yablon, Lauren M.; Low, Jonathan Z.; Paley, Daniel W.; Dean, Jacob C.; Choi, Bonnie; Scholes, Gregory D.; Steigerwald, Michael L.; Ananth, Nandini; McCamey, Dane R.; Sfeir, Matthew Y.; Campos, Luis M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 36
• Pages of publication: 12488 - 12494
• a: 8.9337 ± 0.00019 Å
• b: 20.7978 ± 0.0005 Å
• c: 23.4696 ± 0.0006 Å
• α: 98.332 ± 0.002°
• β: 90.9598 ± 0.0018°
• γ: 95.4335 ± 0.0019°
• Cell volume: 4293.21 ± 0.18 ų
• Cell temperature: 100 ± 0.9 K
• Ambient diffraction temperature: 100 ± 0.9 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1162
• Residual factor for significantly intense reflections: 0.0931
• Weighted residual factors for significantly intense reflections: 0.2452
• Weighted residual factors for all reflections included in the refinement: 0.2655
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No