Crystallography Open Database

Information card for entry 4086511

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Structure parameters

Formula	C57 H78 Ce N6 Na O4
Calculated formula	C57 H78 Ce N6 Na O4
SMILES	[Ce]12345([O]6[Na]78([O]1c1c(cc(cc1C[N]4(C)C)C)C[N]7(C)C)([O]2c1c(cc(cc1C[N]5(C)C)C)C[N]8(C)C)[N](Cc1c6c(cc(c1)C)C[N]3(C)C)(C)C)OC(C#Cc1ccccc1)(/C=C/c1ccccc1)C
Title of publication	1,2-Addition or Enolization? Variable Reactivity of a Cerium Acetylide Complex toward Carbonyl Compounds
Authors of publication	Kim, Jee Eon; Zabula, Alexander V.; Carroll, Patrick J.; Schelter, Eric J.
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	12
Pages of publication	2086
a	13.5231 ± 0.0009 Å
b	14.9805 ± 0.0011 Å
c	15.6696 ± 0.0011 Å
α	82.259 ± 0.004°
β	71.974 ± 0.004°
γ	74.772 ± 0.004°
Cell volume	2907.7 ± 0.4 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1038
Residual factor for significantly intense reflections	0.0567
Weighted residual factors for significantly intense reflections	0.0896
Weighted residual factors for all reflections included in the refinement	0.1003
Goodness-of-fit parameter for all reflections included in the refinement	0.996
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
301831 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure.	4086511.cif
184943	2016-08-05	cif/ Updating files of 4086509, 4086510, 4086511, 4086512 Original log message: Adding full bibliography for 4086509--4086512.cif.	4086511.cif
183319	2016-06-11	cif/ Adding structures of 4086509, 4086510, 4086511, 4086512 via cif-deposit CGI script.	4086511.cif