Crystallography Open Database

Information card for entry 1551884

Preview

Coordinates	1551884.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H22 Cl2 N6 O11 Zn
Calculated formula	C19 H22 Cl2 N6 O11 Zn
SMILES	[Zn]12([OH2])(OC(=C(N=[N]1c1cccc3c1[n]2ccc3)c1n(cc[nH+]1)C)OCC)[N]#CC.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=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	7.838 ± 0.002 Å
b	12.963 ± 0.004 Å
c	13.201 ± 0.004 Å
α	106.371 ± 0.003°
β	91.445 ± 0.004°
γ	93.803 ± 0.003°
Cell volume	1282.7 ± 0.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0614
Residual factor for significantly intense reflections	0.0456
Weighted residual factors for significantly intense reflections	0.1195
Weighted residual factors for all reflections included in the refinement	0.1309
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
216526 (current)	2019-06-25	cif/ Adding structures of 1551884 via cif-deposit CGI script.	1551884.cif