Crystallography Open Database

Information card for entry 4514356

Preview

Coordinates	4514356.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H37 Cl4 Cr Li N2 O2 P
Calculated formula	C18 H37 Cl4 Cr Li N2 O2 P
SMILES	[Cr]12([Cl][Li]([Cl]1)([O]1CCCC1)[O]1CCCC1)(Cl)(Cl)[P](NC1=[N]2CCC1)(C(C)C)C(C)C
Title of publication	Computational Transition-State Design Provides Experimentally Verified Cr(P,N) Catalysts for Control of Ethylene Trimerization and Tetramerization
Authors of publication	Kwon, Doo-Hyun; Fuller, Jack T.; Kilgore, Uriah J.; Sydora, Orson L.; Bischof, Steven M.; Ess, Daniel H.
Journal of publication	ACS Catalysis
Year of publication	2018
Journal volume	8
Journal issue	2
Pages of publication	1138
a	10.0101 ± 0.0004 Å
b	19.2905 ± 0.001 Å
c	14.2617 ± 0.0007 Å
α	90°
β	110.537 ± 0.003°
γ	90°
Cell volume	2578.9 ± 0.2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	8
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	0.0941
Residual factor for significantly intense reflections	0.059
Weighted residual factors for significantly intense reflections	0.1433
Weighted residual factors for all reflections included in the refinement	0.1604
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Diffraction radiation X-ray symbol	K-L~3~
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
206123 (current)	2018-02-04	cif/ Updating files of 4514356 Original log message: Adding full bibliography for 4514356.cif.	4514356.cif
205128	2018-01-13	cif/ Adding structures of 4514356 via cif-deposit CGI script.	4514356.cif