Crystallography Open Database

Information card for entry 4516839

Preview

Coordinates	4516839.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C59 H43 B Cl2 Cr F20 N O2 P2
Calculated formula	C59 H43 B Cl2 Cr F20 N O2 P2
SMILES	[Cr]1([P](c2ccccc2)(c2ccccc2)N([P]1(c1ccccc1)c1ccccc1)C(C)C)(Cl)(Cl)([O]1CCCC1)[O]1CCCC1.Fc1c(c(F)c(F)c(c1[B-](c1c(F)c(c(c(c1F)F)F)F)(c1c(c(F)c(c(c1F)F)F)F)c1c(c(c(c(c1F)F)F)F)F)F)F
Title of publication	Methylaluminoxane-Free Chromium Catalytic System for Ethylene Tetramerization.
Authors of publication	Kim, Eun Ho; Lee, Hyun Mo; Jeong, Myoung Sun; Ryu, Ji Yeon; Lee, Junseong; Lee, Bun Yeoul
Journal of publication	ACS omega
Year of publication	2017
Journal volume	2
Journal issue	3
Pages of publication	765 - 773
a	20.9402 ± 0.0014 Å
b	17.88 ± 0.0012 Å
c	17.0227 ± 0.0012 Å
α	90°
β	113.683 ± 0.004°
γ	90°
Cell volume	5836.7 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	9
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	0.1355
Residual factor for significantly intense reflections	0.0624
Weighted residual factors for significantly intense reflections	0.1433
Weighted residual factors for all reflections included in the refinement	0.1759
Goodness-of-fit parameter for all reflections included in the refinement	0.995
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
239583 (current)	2019-11-24	cif/ Adding structures of 4516839 via cif-deposit CGI script.	4516839.cif