Crystallography Open Database

Information card for entry 1564316

Preview

Coordinates	1564316.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H35 Cl3 Cr N O P2
Calculated formula	C33 H35 Cl3 Cr N O P2
SMILES	[Cr]1(Cl)(Cl)(Cl)([P](C=C([P]1(c1ccccc1)c1ccccc1)C(C)(C)C)(c1ccccc1OC)c1ccccc1)[N]#CC
Title of publication	Effect of an additional donor on decene formation in ethylene oligomerization catalyzed by a Cr/PCCP system: a combined experimental and DFT study
Authors of publication	Wang, Zhichao; Liu, Lin; Ma, Xufeng; Liu, Yao; Mi, Puke; Liu, Zhen; Zhang, Jun
Journal of publication	Catalysis Science & Technology
Year of publication	2021
Journal volume	11
Journal issue	13
Pages of publication	4596 - 4604
a	16.1058 ± 0.0006 Å
b	12.1316 ± 0.0005 Å
c	17.2976 ± 0.0007 Å
α	90°
β	100.554 ± 0.001°
γ	90°
Cell volume	3322.6 ± 0.2 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	7
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	0.0588
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for significantly intense reflections	0.0828
Weighted residual factors for all reflections included in the refinement	0.0932
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
267929 (current)	2021-08-04	cif/ Adding structures of 1564316 via cif-deposit CGI script.	1564316.cif