Crystallography Open Database

Information card for entry 4087710

Preview

Coordinates	4087710.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H60 B Fe N O P2
Calculated formula	C47 H60 B Fe N O P2
SMILES	[Fe]123([P](c4c(cccc4)[B](c4c([P]1(C(C)C)C(C)C)cccc4)(c1ccccc1)[H]2)(C(C)C)C(C)C)[n]1c2c4c3cccc4ccc2ccc1.O(CC)CC
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	11.1418 ± 0.0005 Å
b	12.7713 ± 0.0006 Å
c	30.2507 ± 0.0013 Å
α	90°
β	96.033 ± 0.002°
γ	90°
Cell volume	4280.7 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.0737
Residual factor for significantly intense reflections	0.0526
Weighted residual factors for significantly intense reflections	0.1468
Weighted residual factors for all reflections included in the refinement	0.1599
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
236937 (current)	2019-11-24	cif/ Adding structures of 4087708, 4087709, 4087710, 4087711, 4087712, 4087713, 4087714, 4087715, 4087716 via cif-deposit CGI script.	4087710.cif