Crystallography Open Database

Information card for entry 1542274

Preview

Coordinates	1542274.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H42 Cr N4 O
Calculated formula	C23 H42 Cr N4 O
SMILES	[Cr](N(C(C)C)C(C)C)(N(C(C)C)C(C)C)(=NC(=O)C(C)(C)C)=Nc1ccccc1
Title of publication	A complex with nitrogen single, double, and triple bonds to the same chromium atom: synthesis, structure, and reactivity
Authors of publication	Beaumier, Evan P.; Billow, Brennan S.; Singh, Amrendra K.; Biros, Shannon M.; Odom, Aaron L.
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	4
Pages of publication	2532
a	10.3071 ± 0.0009 Å
b	27.649 ± 0.002 Å
c	18.4003 ± 0.0016 Å
α	90°
β	99.891 ± 0.001°
γ	90°
Cell volume	5165.8 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173.15 K
Number of distinct elements	5
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	0.0591
Residual factor for significantly intense reflections	0.0434
Weighted residual factors for significantly intense reflections	0.112
Weighted residual factors for all reflections included in the refinement	0.1238
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
214153 (current)	2019-03-18	cif/1 Fixing Z values and formulae	1542274.cif
181586	2016-04-05	cif/ Updating files of 1542271, 1542272, 1542273, 1542274 Original log message: Adding full bibliography for 1542271--1542274.cif.	1542274.cif
174452	2016-01-14	cif/ Adding structures of 1542271, 1542272, 1542273, 1542274 via cif-deposit CGI script.	1542274.cif