Crystallography Open Database

Information card for entry 4516712

Preview

Coordinates	4516712.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C150 H162 F12 Fe4 N12 O6 P2
Calculated formula	C150 H162 F12 Fe4 N12 O6 P2
SMILES	C12N(c3c(cc(cc3C)C)C)C=CN2[C@H](C[O]2[Fe]3=1([O]1C[C@H](Cc4ccccc4)N4C=CN(C4=[Fe]421[O]1C[C@H](Cc2ccccc2)N2C(=[Fe]51=C1N(C=CN1c1c(cc(cc1C)C)C)[C@H](C[O]45)Cc1ccccc1)N(C=C2)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)[O]1C[C@H](Cc2ccccc2)N2C(=[Fe]41=C1N(C=CN1c1c(cc(cc1C)C)C)[C@H](C[O]34)Cc1ccccc1)N(C=C2)c1c(cc(cc1C)C)C)Cc1ccccc1.[P](F)(F)(F)(F)(F)[F-].c1ccccc1.c1ccccc1.[P](F)(F)(F)(F)(F)[F-].c1ccccc1.c1ccccc1
Title of publication	Markovnikov-Selective, Activator-Free Iron-Catalyzed Vinylarene Hydroboration
Authors of publication	MacNair, Alistair J.; Millet, Clément R. P.; Nichol, Gary S.; Ironmonger, Alan; Thomas, Stephen P.
Journal of publication	ACS Catalysis
Year of publication	2016
Journal volume	6
Journal issue	10
Pages of publication	7217
a	22.7811 ± 0.0006 Å
b	22.9453 ± 0.0006 Å
c	13.3383 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	6972.2 ± 0.3 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	7
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0323
Residual factor for significantly intense reflections	0.0282
Weighted residual factors for significantly intense reflections	0.0739
Weighted residual factors for all reflections included in the refinement	0.077
Goodness-of-fit parameter for all reflections included in the refinement	1.083
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
239479 (current)	2019-11-24	cif/ Adding structures of 4516712 via cif-deposit CGI script.	4516712.cif