Crystallography Open Database

Information card for entry 4120518

4120517 << 4120518 >> 4120519

Preview

Coordinates	4120518.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H11 F6 N3
Calculated formula	C18 H11 F6 N3
Title of publication	Hydrogen-Bond-Assisted Controlled C-H Functionalization via Adaptive Recognition of a Purine Directing Group.
Authors of publication	Kim, Hyun Jin; Ajitha, Manjaly J.; Lee, Yongjae; Ryu, Jaeyune; Kim, Jin; Lee, Yunho; Jung, Yousung; Chang, Sukbok
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	3
Pages of publication	1132 - 1140
a	8.5123 ± 0.0004 Å
b	9.2231 ± 0.0004 Å
c	11.4204 ± 0.0004 Å
α	87.226 ± 0.002°
β	73.801 ± 0.001°
γ	73.29 ± 0.002°
Cell volume	824.16 ± 0.06 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0932
Residual factor for significantly intense reflections	0.0538
Weighted residual factors for significantly intense reflections	0.1368
Weighted residual factors for all reflections included in the refinement	0.1603
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
178982 (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 4/12/05.	4120518.cif
106544	2014-03-15	cif/ Adding structures of 4120518 via cif-deposit CGI script.	4120518.cif