Crystallography Open Database

Information card for entry 1545729

Preview

Coordinates	1545729.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H58 Fe2 Se4
Calculated formula	C34 H58 Fe2 Se4
SMILES	[Fe]123456([Se][Se][Fe]789%10%11([Se]1[Se]27)[c]1([c]8([cH]9[c]%10([cH]%111)C(C)(C)C)C(C)(C)C)C(C)(C)C)[c]1([c]3([cH]4[c]5([cH]61)C(C)(C)C)C(C)(C)C)C(C)(C)C
Title of publication	Reactivity studies on [Cp′Fe(μ-I)]2: nitrido-, sulfido- and diselenide iron complexes derived from pseudohalide activation
Authors of publication	Reiners, Matthias; Maekawa, Miyuki; Daniliuc, Constantin G.; Freytag, Matthias; Jones, Peter G.; White, Peter S.; Hohenberger, Johannes; Sutter, Jörg; Meyer, Karsten; Maron, Laurent; Walter, Marc D.
Journal of publication	Chem. Sci.
Year of publication	2017
a	13.0954 ± 0.0004 Å
b	18.8412 ± 0.0006 Å
c	15.8088 ± 0.0006 Å
α	90°
β	107.643 ± 0.004°
γ	90°
Cell volume	3717.1 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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 all reflections	0.0547
Residual factor for significantly intense reflections	0.0356
Weighted residual factors for significantly intense reflections	0.0683
Weighted residual factors for all reflections included in the refinement	0.0742
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
195335 (current)	2017-04-12	cif/ Adding structures of 1545726, 1545727, 1545728, 1545729, 1545730, 1545731, 1545732, 1545733, 1545734, 1545735 via cif-deposit CGI script.	1545729.cif