Information card for entry 4131936

Structure parameters

• Formula: C36 H72 Ce N9
• Calculated formula: C36 H72 Ce N9
• SMILES: [Ce]123([N](=C(N1C(C)C)N1CCCCC1)C(C)C)([N](=C(N2C(C)C)N1CCCCC1)C(C)C)[N](=C(N3C(C)C)N1CCCCC1)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: 10.0315 ± 0.0004 Å
• b: 11.8803 ± 0.0004 Å
• c: 17.842 ± 0.0007 Å
• α: 82.423 ± 0.002°
• β: 85.788 ± 0.002°
• γ: 89.638 ± 0.002°
• Cell volume: 2102.09 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0259
• Residual factor for significantly intense reflections: 0.0211
• Weighted residual factors for significantly intense reflections: 0.0466
• Weighted residual factors for all reflections included in the refinement: 0.0482
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No