Crystallography Open Database

Information card for entry 7041522

Preview

Coordinates	7041522.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H54 Fe N3 Si2
Calculated formula	C33 H54 Fe N3 Si2
SMILES	C1(N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)=[Fe]N([Si](C)(C)C)[Si](C)(C)C
Title of publication	Heteroleptic, two-coordinate [M(NHC){N(SiMe3)2}] (M = Co, Fe) complexes: synthesis, reactivity and magnetism rationalized by an unexpected metal oxidation state.
Authors of publication	Danopoulos, Andreas A.; Braunstein, Pierre; Monakhov, Kirill Yu; van Leusen, Jan; Kögerler, Paul; Clémancey, Martin; Latour, Jean-Marc; Benayad, Anass; Tromp, Moniek; Rezabal, Elixabete; Frison, Gilles
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2017
Journal volume	46
Journal issue	4
Pages of publication	1163 - 1171
a	12.844 ± 0.003 Å
b	13.622 ± 0.003 Å
c	22.059 ± 0.005 Å
α	90°
β	108.821 ± 0.011°
γ	90°
Cell volume	3653.1 ± 1.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1404
Residual factor for significantly intense reflections	0.1115
Weighted residual factors for significantly intense reflections	0.3021
Weighted residual factors for all reflections included in the refinement	0.3378
Goodness-of-fit parameter for all reflections included in the refinement	1.342
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
191603 (current)	2017-02-04	cif/ Updating files of 7041522, 7041523, 7041524, 7041525 Original log message: Adding full bibliography for 7041522--7041525.cif.	7041522.cif
189319	2016-12-22	cif/ Adding structures of 7041522, 7041523, 7041524, 7041525 via cif-deposit CGI script.	7041522.cif