Crystallography Open Database

Information card for entry 4124337

Preview

Coordinates	4124337.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	ATB_04_088
Chemical name	hartwig74
Formula	C44 H44 F N4 O P Pd
Calculated formula	C44 H44 F N4 O P Pd
SMILES	[C]12(C(=NN(C=1c1ccccc1)c1ccccc1)c1ccccc1)n1c(ccn1)[P](C(C)(C)C)(C(C)(C)C)[Pd]2(c1ccc(cc1)F)Oc1ccccc1
Title of publication	Palladium-Catalyzed Arylation of Fluoroalkylamines.
Authors of publication	Brusoe, Andrew T.; Hartwig, John F.
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	26
Pages of publication	8460 - 8468
a	10.6389 ± 0.0003 Å
b	19.6269 ± 0.0005 Å
c	18.0403 ± 0.0005 Å
α	90°
β	94.072 ± 0.001°
γ	90°
Cell volume	3757.46 ± 0.18 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0351
Residual factor for significantly intense reflections	0.0264
Weighted residual factors for significantly intense reflections	0.0538
Weighted residual factors for all reflections included in the refinement	0.0573
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
204147 (current)	2017-12-11	cif/ Correcting the '_space_group.centring_type' data item enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5887.	4124337.cif
154239	2015-09-04	cif/ Adding structures of 4124337 via cif-deposit CGI script.	4124337.cif