Crystallography Open Database

Information card for entry 4082356

Preview

Coordinates	4082356.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H48 Fe2 N4
Calculated formula	C42 H48 Fe2 N4
SMILES	C12N(c3c(cc(cc3C)C)C)C=CN2[c]23[c]4([cH]5[c]6([cH]7[c]2(C)[Fe]234567[Fe]34567=1[c]1(N8C=2N(C=C8)c2c(cc(cc2C)C)C)[c]3([cH]4[c]5([cH]6[c]71C)C)C)C)C
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	21.81 ± 0.005 Å
b	8.3183 ± 0.0015 Å
c	21.827 ± 0.004 Å
α	90°
β	109.513 ± 0.003°
γ	90°
Cell volume	3732.5 ± 1.3 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for significantly intense reflections	0.0371
Weighted residual factors for all reflections included in the refinement	0.0696
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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.	4082356.cif
104381	2014-03-11	cif/ Adding structures of 4082352, 4082353, 4082354, 4082355, 4082356, 4082357, 4082358, 4082359, 4082360 via cif-deposit CGI script.	4082356.cif