Crystallography Open Database

Information card for entry 4085928

Preview

Coordinates	4085928.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H53 Fe N3
Calculated formula	C41 H53 Fe N3
SMILES	[Fe]123([CH]4=[CH]1[CH]2=[CH]3C=CC=C4)(C#[N]C12CC3CC(C1)CC(C2)C3)(C#[N]C12CC3CC(C1)CC(C2)C3)C#[N]C12CC3CC(C1)CC(C2)C3
Title of publication	Combinatorial Approach to the Catalytic Hydrosilylation of Styrene Derivatives: Catalyst Systems Composed of Organoiron(0) or (II) Precursors and Isocyanides
Authors of publication	Sunada, Yusuke; Noda, Daisuke; Soejima, Hiroe; Tsutsumi, Hironori; Nagashima, Hideo
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	12
Pages of publication	2896
a	12.89 ± 0.0015 Å
b	20.6 ± 0.003 Å
c	12.68 ± 0.0014 Å
α	90°
β	99.01 ± 0.002°
γ	90°
Cell volume	3325.4 ± 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.057
Weighted residual factors for all reflections included in the refinement	0.1325
Goodness-of-fit parameter for all reflections included in the refinement	1.1
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
140195 (current)	2015-07-05	cif/ Updating files of 4085927, 4085928 Original log message: Adding full bibliography for 4085927--4085928.cif.	4085928.cif
137763	2015-06-04	cif/ Adding structures of 4085927, 4085928 via cif-deposit CGI script.	4085928.cif