Crystallography Open Database

Information card for entry 1518240

Preview

Coordinates	1518240.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H54 Fe N2 Si2
Calculated formula	C35 H54 Fe N2 Si2
Title of publication	A combined magnetic circular dichroism and density functional theory approach for the elucidation of electronic structure and bonding in three- and four-coordinate iron(II)-N-heterocyclic carbene complexes.
Authors of publication	Fillman, Kathlyn L.; Przyojski, Jacob A.; Al-Afyouni, Malik H; Tonzetich, Zachary J.; Neidig, Michael L.
Journal of publication	Chemical science (Royal Society of Chemistry : 2010)
Year of publication	2015
Journal volume	6
Journal issue	2
Pages of publication	1178 - 1188
a	10.777 ± 0.006 Å
b	19.521 ± 0.011 Å
c	18.542 ± 0.012 Å
α	90°
β	103.339 ± 0.012°
γ	90°
Cell volume	3796 ± 4 Å³
Cell temperature	98 ± 2 K
Ambient diffraction temperature	98 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0485
Residual factor for significantly intense reflections	0.0462
Weighted residual factors for significantly intense reflections	0.1261
Weighted residual factors for all reflections included in the refinement	0.1287
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1518240.cif
133097	2015-03-06	cif/ Updating files of 1518239, 1518240, 1518241 Original log message: Adding full bibliography for 1518239--1518241.cif.	1518240.cif
126755	2014-11-11	cif/ Adding structures of 1518239, 1518240, 1518241 via cif-deposit CGI script.	1518240.cif