Information card for entry 4131937

Structure parameters

• Formula: C39 H84 Ce N9
• Calculated formula: C39 H84 Ce N9
• SMILES: [Ce]123([N](=C(N1C(C)C)N(C(C)C)C(C)C)C(C)C)([N](=C(N2C(C)C)N(C(C)C)C(C)C)C(C)C)[N](=C(N3C(C)C)N(C(C)C)C(C)C)C(C)C
• 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: 13.2861 ± 0.0006 Å
• b: 19.9413 ± 0.001 Å
• c: 18.6655 ± 0.0009 Å
• α: 90°
• β: 109.946 ± 0.002°
• γ: 90°
• Cell volume: 4648.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 4
• 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: 0.0268
• Residual factor for significantly intense reflections: 0.0198
• Weighted residual factors for significantly intense reflections: 0.0426
• Weighted residual factors for all reflections included in the refinement: 0.045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No