Crystallography Open Database

Information card for entry 1551883

Preview

Coordinates	1551883.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H19 F6 N5 O6
Calculated formula	C21 H19 F6 N5 O6
SMILES	O(C(=O)C(=N\Nc1cccc2c1nccc2)/c1n(cc[nH+]1)C)CC.FC(F)(F)C(=O)[O-].FC(F)(F)C(=O)O
Title of publication	A switching cascade of hydrazone-based rotary switches through coordination-coupled proton relays
Authors of publication	Debdas Ray; Justin T. Foy; Russell P. Hughes; Ivan Aprahamian
Journal of publication	Nature Chemistry
Year of publication	2012
Journal volume	4
Pages of publication	757 - 762
a	7.9462 ± 0.001 Å
b	27.204 ± 0.003 Å
c	10.9195 ± 0.0013 Å
α	90°
β	96.293 ± 0.002°
γ	90°
Cell volume	2346.2 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
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	0.1297
Residual factor for significantly intense reflections	0.0719
Weighted residual factors for significantly intense reflections	0.1922
Weighted residual factors for all reflections included in the refinement	0.2328
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
216525 (current)	2019-06-25	cif/ Adding structures of 1551883 via cif-deposit CGI script.	1551883.cif