Crystallography Open Database

Information card for entry 1516677

Preview

Coordinates	1516677.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H30 Cl Fe N4 O2 S
Calculated formula	C27 H30 Cl Fe N4 O2 S
SMILES	[Fe](N=O)(N=O)(Sc1ccc(cc1)Cl)=C1N(CCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
Title of publication	Hammett correlations as test of mechanism of CO-induced disulfide elimination from dinitrosyl iron complexes
Authors of publication	Pulukkody, Randara; Kyran, Samuel J.; Drummond, Michael J.; Hsieh, Chung-Hung; Darensbourg, Donald J.; Darensbourg, Marcetta Y.
Journal of publication	Chemical Science
Year of publication	2014
Journal volume	5
Journal issue	10
Pages of publication	3795
a	12.028 ± 0.003 Å
b	14.71 ± 0.003 Å
c	16.167 ± 0.004 Å
α	90°
β	104.944 ± 0.003°
γ	90°
Cell volume	2763.7 ± 1.1 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.079
Residual factor for significantly intense reflections	0.0419
Weighted residual factors for significantly intense reflections	0.0942
Weighted residual factors for all reflections included in the refinement	0.1109
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1516677.cif
123381	2014-09-08	cif/ Updating files of 1516675, 1516676, 1516677, 1516678 Original log message: Adding full bibliography for 1516675--1516678.cif.	1516677.cif
117762	2014-06-17	cif/ Adding structures of 1516675, 1516676, 1516677, 1516678 via cif-deposit CGI script.	1516677.cif