Crystallography Open Database

Information card for entry 1548828

Preview

Coordinates	1548828.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H33 Cl3 Cr N7 O2
Calculated formula	C25 H33 Cl3 Cr N7 O2
SMILES	[Cr]12(Cl)(Cl)(Cl)[n]3c4ccccc4[nH]c3C3[N]1(CCC3)Cc1[nH]c3ccccc3[n]21.O=CN(C)C.O=CN(C)C
Title of publication	From alternating to selective distributions in chromium-catalysed ethylene oligomerisation with asymmetric BIMA ligands
Authors of publication	Nobbs, James D.; Tomov, Atanas K.; Young, Craig T.; White, Andrew J. P.; Britovsek, George J. P.
Journal of publication	Catalysis Science & Technology
Year of publication	2018
Journal volume	8
Journal issue	5
Pages of publication	1314
a	18.3091 ± 0.0003 Å
b	11.3311 ± 0.0002 Å
c	13.9361 ± 0.0002 Å
α	90°
β	100.163 ± 0.0016°
γ	90°
Cell volume	2845.85 ± 0.08 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	0.0789
Residual factor for significantly intense reflections	0.0633
Weighted residual factors for significantly intense reflections	0.1251
Weighted residual factors for all reflections included in the refinement	0.1294
Goodness-of-fit parameter for all reflections included in the refinement	1.15
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
227963 (current)	2019-11-17	cif/ Updating files of 1548827, 1548828 Original log message: Adding full bibliography for 1548827--1548828.cif.	1548828.cif
205852	2018-01-30	cif/ Adding structures of 1548827, 1548828 via cif-deposit CGI script.	1548828.cif