Crystallography Open Database

Information card for entry 4087385

Preview

Coordinates	4087385.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H33 Fe O2 P3
Calculated formula	C36 H33 Fe O2 P3
SMILES	[Fe]12([P](c3ccccc3)(c3ccccc3)CC[P]2(CC[P]1(c1ccccc1)c1ccccc1)c1ccccc1)(C#[O])C#[O]
Title of publication	Evaluation of Cobalt Complexes Bearing Tridentate Pincer Ligands for Catalytic C‒H Borylation
Authors of publication	Schaefer, Brian A.; Margulieux, Grant W.; Small, Brooke L.; Chirik, Paul J.
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	7
Pages of publication	1307
a	7.5748 ± 0.0005 Å
b	19.29 ± 0.0012 Å
c	21.3706 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	3122.6 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0255
Residual factor for significantly intense reflections	0.0235
Weighted residual factors for significantly intense reflections	0.0561
Weighted residual factors for all reflections included in the refinement	0.0569
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
236763 (current)	2019-11-24	cif/ Adding structures of 4087380, 4087381, 4087382, 4087383, 4087384, 4087385, 4087386 via cif-deposit CGI script.	4087385.cif