Information card for entry 4125052

Structure parameters

• Formula: C39 H96 Ce N9 Si6
• Calculated formula: C39 H96 Ce N9 Si6
• SMILES: [Ce]123([N](=C(N1C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)([N](=C(N2C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)[N](=C(N3C(C)C)N([Si](C)(C)C)[Si](C)(C)C)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: 14.4193 ± 0.0004 Å
• b: 22.9467 ± 0.0007 Å
• c: 17.0665 ± 0.0005 Å
• α: 90°
• β: 97.255 ± 0.001°
• γ: 90°
• Cell volume: 5601.7 ± 0.3 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 5
• 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: 0.0709
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1244
• Weighted residual factors for all reflections included in the refinement: 0.133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No