Crystallography Open Database

Information card for entry 4134783

Preview

Coordinates	4134783.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Tetrabutylammonium [N,N'-Bis(2,6-diisopropylphenyl)- 2,6-pyridinedicarboxamido] copper bromide
Formula	C55 H89 Br Cu N4 O4
Calculated formula	C55 H89 Br Cu N4 O4
SMILES	Br[Cu]12[n]3c(cccc3C(=O)N1c1c(cccc1C(C)C)C(C)C)C(=O)N2c1c(cccc1C(C)C)C(C)C.O1CCCC1.O1CCCC1.[N+](CCCC)(CCCC)(CCCC)CCCC
Title of publication	C(sp<sup>3</sup>)-H Fluorination with a Copper(II)/(III) Redox Couple.
Authors of publication	Bower, Jamey K.; Cypcar, Andrew D.; Henriquez, Brenda; Stieber, S Chantal E; Zhang, Shiyu
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
a	10.2228 ± 0.0004 Å
b	26.7001 ± 0.001 Å
c	20.482 ± 0.0008 Å
α	90°
β	101.079 ± 0.002°
γ	90°
Cell volume	5486.4 ± 0.4 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
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	0.049
Residual factor for significantly intense reflections	0.0366
Weighted residual factors for significantly intense reflections	0.0937
Weighted residual factors for all reflections included in the refinement	0.0988
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation probe	x-ray
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
251089 (current)	2020-04-23	cif/ Adding structures of 4134783 via cif-deposit CGI script.	4134783.cif