Crystallography Open Database

Information card for entry 4106316

Preview

Coordinates	4106316.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H17 F6 N3 O6
Calculated formula	C19 H17 F6 N3 O6
Title of publication	Isomerization Mechanism in Hydrazone-Based Rotary Switches: Lateral Shift, Rotation, or Tautomerization?
Authors of publication	Shainaz M. Landge; Ekatarina Tkatchouk; Diego Benítez; Don Antoine Lanfranchi; Mourad Elhabiri; William A. Goddard; Ivan Aprahamian
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	9812 - 9823
a	7.0657 ± 0.0015 Å
b	10.783 ± 0.002 Å
c	14.797 ± 0.003 Å
α	98.277 ± 0.002°
β	98.104 ± 0.002°
γ	98.997 ± 0.002°
Cell volume	1086.4 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1077
Residual factor for significantly intense reflections	0.0892
Weighted residual factors for significantly intense reflections	0.3137
Weighted residual factors for all reflections included in the refinement	0.3445
Goodness-of-fit parameter for all reflections included in the refinement	1.313
Diffraction radiation probe	x-ray
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
178809 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/63.	4106316.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106316.cif
53115	2012-04-17	cif/ Adding structures of 4106316 via cif-deposit CGI script.	4106316.cif