Crystallography Open Database

Information card for entry 1513663

Preview

Coordinates	1513663.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C96 H116 Fe2 N10 O
Calculated formula	C96 H116 Fe2 N10 O
SMILES	CC1=[N](c2c(cccc2C(C)C)C(C)C)[Fe]23([n]4c1cccc4C(=[N]2c1c(cccc1C(C)C)C(C)C)C)N=N3=C(c1ccccc1)c1ccccc1.CCOCC
Title of publication	Synthesis, electronic structure and reactivity of bis(imino)pyridine iron carbene complexes: evidence for a carbene radical
Authors of publication	Russell, Sarah K.; Hoyt, Jordan M.; Bart, Suzanne C.; Milsmann, Carsten; Stieber, S. Chantal E.; Semproni, Scott P.; DeBeer, Serena; Chirik, Paul J.
Journal of publication	Chemical Science
Year of publication	2014
Journal volume	5
Journal issue	3
Pages of publication	1168
a	11.5779 ± 0.0007 Å
b	23.3582 ± 0.0015 Å
c	15.6591 ± 0.001 Å
α	90°
β	101.95 ± 0.002°
γ	90°
Cell volume	4143.1 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0428
Residual factor for significantly intense reflections	0.0393
Weighted residual factors for significantly intense reflections	0.1041
Weighted residual factors for all reflections included in the refinement	0.1083
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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.	1513663.cif
105101	2014-03-11	cif/ Adding structures of 1513661, 1513662, 1513663 via cif-deposit CGI script.	1513663.cif