Information card for entry 4123880

Structure parameters

• Formula: C116 H112 Ir N10 O8
• Calculated formula: C116 H112 Ir N10 O8
• Title of publication: Complete Monitoring of Coherent and Incoherent Spin Flip Domains in the Recombination of Charge-Separated States of Donor-Iridium Complex-Acceptor Triads.
• Authors of publication: Klein, Johannes H.; Schmidt, David; Steiner, Ulrich E.; Lambert, Christoph
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 34
• Pages of publication: 11011 - 11021
• a: 28.3226 ± 0.0015 Å
• b: 33.5643 ± 0.0015 Å
• c: 21.4252 ± 0.0009 Å
• α: 90°
• β: 100.806 ± 0.002°
• γ: 90°
• Cell volume: 20006.2 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1136
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.1276
• Weighted residual factors for all reflections included in the refinement: 0.1495
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No