Crystallography Open Database

Information card for entry 7224980

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Structure parameters

Formula	C20 H34 F12 N8 P2
Calculated formula	C20 H34 F12 N8 P2
SMILES	C1(C=CC(C=C1)=NC(=[N+](C)C)N(C)C)=NC(=[N+](C)C)N(C)C.[F-][P](F)(F)(F)(F)F.C(#N)C.[F-][P](F)(F)(F)(F)F.C(#N)C
Title of publication	Bent and twisted: the electronic structure of 2-azapropenylium ions obtained by guanidine oxidation
Authors of publication	Hornung, Julius; Hübner, Olaf; Kaifer, Elisabeth; Himmel, Hans-Jörg
Journal of publication	RSC Adv.
Year of publication	2016
Journal volume	6
Journal issue	45
Pages of publication	39323
a	9 ± 0.0018 Å
b	14.045 ± 0.003 Å
c	11.779 ± 0.002 Å
α	90°
β	92.38 ± 0.03°
γ	90°
Cell volume	1487.6 ± 0.5 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0821
Residual factor for significantly intense reflections	0.0547
Weighted residual factors for significantly intense reflections	0.1406
Weighted residual factors for all reflections included in the refinement	0.159
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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.	7224980.cif
182239	2016-04-21	cif/ Adding structures of 7224980, 7224981 via cif-deposit CGI script.	7224980.cif