Crystallography Open Database

Information card for entry 1553459

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Coordinates	1553459.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	3ak in manuscript
Formula	C14 H10 F12 N2
Calculated formula	C14 H10 F12 N2
SMILES	C(=N\N(C)C)(/C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)c1ccc(cc1)C(F)(F)F
Title of publication	A general photoinduced electron transfer-directed chemoselective perfluoroalkylation of N,N-dialkylhydrazones
Authors of publication	Xie, Jin; Li, Jian; Wurm, Thomas; Weingand, Vanessa; Sung, Hui-Ling; Rominger, Frank; Rudolph, Matthias; Hashmi, A. Stephen K.
Journal of publication	Organic Chemistry Frontiers
Year of publication	2016
Journal volume	3
Journal issue	7
Pages of publication	841
a	10.0639 ± 0.0019 Å
b	8.163 ± 0.0016 Å
c	20.469 ± 0.004 Å
α	90°
β	101.995 ± 0.003°
γ	90°
Cell volume	1644.8 ± 0.6 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.125
Residual factor for significantly intense reflections	0.0629
Weighted residual factors for significantly intense reflections	0.1353
Weighted residual factors for all reflections included in the refinement	0.1556
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
235020 (current)	2019-11-23	cif/ Adding structures of 1553459 via cif-deposit CGI script.	1553459.cif