Information card for entry 4125054

Structure parameters

• Formula: C27 H76 Ce Cl3 N4 Si6
• Calculated formula: C27 H76 Ce Cl3 N4 Si6
• SMILES: [Ce](Cl)(N([Si](C)(C)C)[Si](C)(C)C)(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C.ClCCl.[N+](CC)(CC)(CC)CC
• 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: 15.9152 ± 0.0012 Å
• b: 15.6395 ± 0.0011 Å
• c: 18.7462 ± 0.0013 Å
• α: 90°
• β: 91.845 ± 0.004°
• γ: 90°
• Cell volume: 4663.6 ± 0.6 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0399
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.1218
• Weighted residual factors for all reflections included in the refinement: 0.1237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.192
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No