Crystallography Open Database

Information card for entry 1562424

Preview

Coordinates	1562424.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H27 Cr N O4 P2
Calculated formula	C37 H27 Cr N O4 P2
SMILES	[Cr]1([P](c2n([P]1(c1ccccc1)c1ccccc1)c1ccccc1c2C)(c1ccccc1)c1ccccc1)(C#[O])(C#[O])(C#[O])C#[O]
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	10.2734 ± 0.0003 Å
b	14.333 ± 0.0006 Å
c	21.7148 ± 0.0006 Å
α	90°
β	99.339 ± 0.001°
γ	90°
Cell volume	3155.09 ± 0.18 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
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	0.0668
Residual factor for significantly intense reflections	0.0445
Weighted residual factors for significantly intense reflections	0.0903
Weighted residual factors for all reflections included in the refinement	0.1017
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
268492 (current)	2021-09-06	cif/ Updating files of 1562424 Original log message: Adding full bibliography for 1562424.cif.	1562424.cif
265045	2021-05-08	cif/ Adding structures of 1562424 via cif-deposit CGI script.	1562424.cif