Crystallography Open Database

Information card for entry 4120521

4120520 << 4120521 >> 4120522

Preview

Coordinates	4120521.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H17 F6 N3
Calculated formula	C21 H17 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	9.0095 ± 0.0003 Å
b	10.2547 ± 0.0003 Å
c	11.5131 ± 0.0004 Å
α	92.175 ± 0.002°
β	110.319 ± 0.002°
γ	102.609 ± 0.002°
Cell volume	965.9 ± 0.06 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0893
Residual factor for significantly intense reflections	0.0591
Weighted residual factors for significantly intense reflections	0.1799
Weighted residual factors for all reflections included in the refinement	0.2112
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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.	4120521.cif
106547	2014-03-15	cif/ Adding structures of 4120521 via cif-deposit CGI script.	4120521.cif