Crystallography Open Database

Information card for entry 4131935

4131934 << 4131935 >> 4131936

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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 Å³
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 F_obs	No

Version history

Revision	Date	Message	Files
301835 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure.	4131935.cif
242011	2019-11-25	cif/ Adding structures of 4131935, 4131936, 4131937, 4131938, 4131939, 4131940, 4131941 via cif-deposit CGI script.	4131935.cif