Crystallography Open Database

Information card for entry 7229132

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Structure parameters

Chemical name	Nitro(N,N,N',N'-tetraethyldiethylenetriamine)palladium(II) trifluoromethanesulfonate
Formula	C13 H29 F3 N4 O5 Pd S
Calculated formula	C13 H29 F3 N4 O5 Pd S
SMILES	C1C[NH]2CC[N](CC)(CC)[Pd]2(N(=O)=O)[N]1(CC)CC.C(F)(F)(F)S(=O)(=O)[O-]
Title of publication	The Impact of Hydrogen Bonding on 100% Photo-Switching in Solid-State Nitro-Nitrito Linkage Isomers
Authors of publication	Hatcher, Lauren E.; Raithby, Paul R.
Journal of publication	CrystEngComm
Year of publication	2017
a	9.203 ± 0.0003 Å
b	13.1728 ± 0.0005 Å
c	16.9033 ± 0.0006 Å
α	90°
β	97.338 ± 0.004°
γ	90°
Cell volume	2032.39 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.0401
Residual factor for significantly intense reflections	0.0284
Weighted residual factors for significantly intense reflections	0.0558
Weighted residual factors for all reflections included in the refinement	0.0603
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7229132.cif
200512	2017-09-12	cif/ Adding structures of 7229108, 7229109, 7229110, 7229111, 7229112, 7229113, 7229114, 7229115, 7229116, 7229117, 7229118, 7229119, 7229120, 7229121, 7229122, 7229123, 7229124, 7229125, 7229126, 7229127, 7229128, 7229129, 7229130, 7229131, 7229132, 7229133, 7229134, 7229135, 7229136, 7229137, 7229138, 7229139, 7229140, 7229141 via cif-deposit CGI script.	7229132.cif