Information card for entry 4125051

Structure parameters

• Formula: C40 H85 Ce N6 O Si4
• Calculated formula: C40 H85 Ce N6 O Si4
• SMILES: [Ce]12(Oc3c(cccc3C(C)(C)C)C(C)(C)C)([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
• 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: 14.627 ± 0.0003 Å
• b: 21.5464 ± 0.0005 Å
• c: 16.9923 ± 0.0004 Å
• α: 90°
• β: 106.141 ± 0.001°
• γ: 90°
• Cell volume: 5144.2 ± 0.2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0206
• Residual factor for significantly intense reflections: 0.0182
• Weighted residual factors for significantly intense reflections: 0.0436
• Weighted residual factors for all reflections included in the refinement: 0.0452
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No