Crystallography Open Database

Information card for entry 4082360

Preview

Coordinates	4082360.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C69 H100 Fe2 N8 O2
Calculated formula	C69 H100 Fe2 N8 O2
SMILES	[Fe]12([Fe]3(N1C14CC5CC(C4)CC(C1)C5)(N2C12CC4CC(C2)CC(C1)C4)N(N=NN3C12CC3CC(C2)CC(C1)C3)C12CC3CC(C2)CC(C1)C3)=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.O1CCCC1.O1CCCC1
Title of publication	Dinuclear Iron(0) Complexes of N-Heterocyclic Carbenes
Authors of publication	Hashimoto, Takayoshi; Hoshino, Ryoko; Hatanaka, Tsubasa; Ohki, Yasuhiro; Tatsumi, Kazuyuki
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	4
Pages of publication	921
a	14.106 ± 0.002 Å
b	23.925 ± 0.004 Å
c	19.691 ± 0.003 Å
α	90°
β	110.488 ± 0.002°
γ	90°
Cell volume	6225.1 ± 1.7 Å³
Cell temperature	113 K
Ambient diffraction temperature	113 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for all reflections included in the refinement	0.0901
Goodness-of-fit parameter for all reflections included in the refinement	1.005
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178712 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/23.	4082360.cif
104381	2014-03-11	cif/ Adding structures of 4082352, 4082353, 4082354, 4082355, 4082356, 4082357, 4082358, 4082359, 4082360 via cif-deposit CGI script.	4082360.cif