Crystallography Open Database

Information card for entry 4082357

Preview

Coordinates	4082357.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H72 Fe2 N4
Calculated formula	C54 H72 Fe2 N4
SMILES	[Fe]1234567[Fe]89%10%11%12([c]%13(N%14C=1N(C=C%14)c1c(cccc1C(C)C)C(C)C)[c]8([cH]9[cH]%10[cH]%11[c]%12%13C(C)C)C(C)C)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)[c]12[c]3([cH]4[cH]5[cH]6[c]71C(C)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	16.7323 ± 0.0014 Å
b	14.9184 ± 0.0011 Å
c	21.0208 ± 0.0018 Å
α	90°
β	110.969 ± 0.0011°
γ	90°
Cell volume	4899.7 ± 0.7 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	4
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	0.0376
Weighted residual factors for all reflections included in the refinement	0.0788
Goodness-of-fit parameter for all reflections included in the refinement	1.004
Diffraction radiation wavelength	0.7107 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.	4082357.cif
104381	2014-03-11	cif/ Adding structures of 4082352, 4082353, 4082354, 4082355, 4082356, 4082357, 4082358, 4082359, 4082360 via cif-deposit CGI script.	4082357.cif