Crystallography Open Database

Information card for entry 1501853

Preview

Coordinates	1501853.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H18 F6 N4 O6
Calculated formula	C22 H18 F6 N4 O6
SMILES	O(C(=O)/C(=N\Nc1cccc2cccnc12)c1[nH+]cccc1)CC.FC(F)(F)C(=O)O.FC(F)(F)C(=O)[O-]
Title of publication	Switching around two axles: controlling the configuration and conformation of a hydrazone-based switch.
Authors of publication	Su, Xin; Aprahamian, Ivan
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	1
Pages of publication	30 - 33
a	7.3881 ± 0.0007 Å
b	10.9108 ± 0.001 Å
c	15.096 ± 0.0014 Å
α	101.546 ± 0.001°
β	95.941 ± 0.001°
γ	105.033 ± 0.001°
Cell volume	1135.82 ± 0.18 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	0.0679
Residual factor for significantly intense reflections	0.0503
Weighted residual factors for significantly intense reflections	0.1338
Weighted residual factors for all reflections included in the refinement	0.1483
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1501853.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1501853.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1501853.cif
35204	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1501853 via cif-deposit CGI script.	1501853.cif