Crystallography Open Database

Information card for entry 1548827

Preview

Coordinates	1548827.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H33 Cl3 Cr N7 O2
Calculated formula	C27 H33 Cl3 Cr N7 O2
SMILES	[Cr]12(Cl)(Cl)(Cl)[n]3c4cc5ccccc5cc4[nH]c3C[N]1(Cc1[nH]c3ccccc3[n]21)C.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	18.2412 ± 0.0002 Å
b	14.5616 ± 0.0002 Å
c	23.1101 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	6138.53 ± 0.15 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0527
Residual factor for significantly intense reflections	0.0371
Weighted residual factors for significantly intense reflections	0.1003
Weighted residual factors for all reflections included in the refinement	0.1042
Goodness-of-fit parameter for all reflections included in the refinement	1.097
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
227963 (current)	2019-11-17	cif/ Updating files of 1548827, 1548828 Original log message: Adding full bibliography for 1548827--1548828.cif.	1548827.cif
205852	2018-01-30	cif/ Adding structures of 1548827, 1548828 via cif-deposit CGI script.	1548827.cif