Information card for entry 4125048

Structure parameters

• Formula: C41 H74 Ce N3 O2 Si2
• Calculated formula: C41 H74 Ce N3 O2 Si2
• SMILES: [Ce]1(Oc2c(cccc2C(C)(C)C)C(C)(C)C)(Oc2c(cccc2C(C)(C)C)C(C)(C)C)[N](C(C)C)=C(N1C(C)C)N([Si](C)(C)C)[Si](C)(C)C
• Title of publication: Cerium Photosensitizers: Structure-Function Relationships and Applications in Photocatalytic Aryl Coupling Reactions.
• Authors of publication: Yin, Haolin; Carroll, Patrick J.; Manor, Brian C.; Anna, Jessica M.; Schelter, Eric J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 18
• Pages of publication: 5984 - 5993
• a: 10.8442 ± 0.001 Å
• b: 10.9095 ± 0.0012 Å
• c: 19.879 ± 0.002 Å
• α: 76.875 ± 0.006°
• β: 76.263 ± 0.006°
• γ: 78.772 ± 0.006°
• Cell volume: 2200.1 ± 0.4 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.0553
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1132
• Weighted residual factors for all reflections included in the refinement: 0.122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No