Crystallography Open Database

Information card for entry 4121450

Preview

Coordinates	4121450.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H73 O2 P
Calculated formula	C53 H73 O2 P
Title of publication	Pd-catalyzed nucleophilic fluorination of aryl bromides.
Authors of publication	Lee, Hong Geun; Milner, Phillip J.; Buchwald, Stephen L.
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	10
Pages of publication	3792 - 3795
a	15.647 ± 0.0007 Å
b	17.5051 ± 0.0008 Å
c	18.3972 ± 0.0009 Å
α	89.321 ± 0.001°
β	71.715 ± 0.001°
γ	69.433 ± 0.001°
Cell volume	4452.1 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0777
Residual factor for significantly intense reflections	0.0667
Weighted residual factors for significantly intense reflections	0.18
Weighted residual factors for all reflections included in the refinement	0.1927
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179016 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/14.	4121450.cif
107783	2014-03-22	cif/ Adding structures of 4121450 via cif-deposit CGI script.	4121450.cif