Information card for entry 4131935

Structure parameters

• Formula: C57 H72 Ce N9
• Calculated formula: C57 H72 Ce N9
• SMILES: C1(=[N](C(C)C)[Ce]23(N1C(C)C)([N](=C(N2C(C)C)N(c1ccccc1)c1ccccc1)C(C)C)[N](=C(N3C(C)C)N(c1ccccc1)c1ccccc1)C(C)C)N(c1ccccc1)c1ccccc1
• Title of publication: Understanding and Controlling the Emission Brightness and Color of Molecular Cerium Luminophores.
• Authors of publication: Qiao, Yusen; Sergentu, Dumitru-Claudiu; Yin, Haolin; Zabula, Alexander V.; Cheisson, Thibault; McSkimming, Alex; Manor, Brian C.; Carroll, Patrick J.; Anna, Jessica M.; Autschbach, Jochen; Schelter, Eric J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 13
• Pages of publication: 4588 - 4595
• a: 18.626 ± 0.003 Å
• b: 18.626 ± 0.003 Å
• c: 55.983 ± 0.011 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 16820 ± 5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.0479
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0978
• Weighted residual factors for all reflections included in the refinement: 0.1051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No