Crystallography Open Database

Information card for entry 4087708

Preview

Coordinates	4087708.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H46 B Fe O P2
Calculated formula	C36 H46 B Fe O P2
SMILES	[Fe]1234([P](c5c(cccc5)[B]4(c4c([P]1(C(C)C)C(C)C)cccc4)[c]12ccccc31)(C(C)C)C(C)C)Oc1ccccc1
Title of publication	E‒H Bond Activations and Hydrosilylation Catalysis with Iron and Cobalt Metalloboranes
Authors of publication	Nesbit, Mark A.; Suess, Daniel L. M.; Peters, Jonas C.
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	19
Pages of publication	4741
a	17.9786 ± 0.0007 Å
b	10.8974 ± 0.0004 Å
c	33.4789 ± 0.0014 Å
α	90°
β	90.672 ± 0.0011°
γ	90°
Cell volume	6558.7 ± 0.4 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0567
Residual factor for significantly intense reflections	0.0412
Weighted residual factors for significantly intense reflections	0.0941
Weighted residual factors for all reflections included in the refinement	0.1
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
236937 (current)	2019-11-24	cif/ Adding structures of 4087708, 4087709, 4087710, 4087711, 4087712, 4087713, 4087714, 4087715, 4087716 via cif-deposit CGI script.	4087708.cif