Crystallography Open Database

Information card for entry 2242172

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Structure parameters

Chemical name	(1<i>E</i>,1'<i>E</i>)-1,1'-(Pyridine-2,6-diyl)bis[<i>N</i>-(2,3,4,5,6-pentafluorophenyl)ethan-1-imine]
Formula	C21 H9 F10 N3
Calculated formula	C21 H9 F10 N3
SMILES	Fc1c(/N=C(c2nc(ccc2)C(=N\c2c(F)c(F)c(F)c(F)c2F)\C)\C)c(F)c(F)c(F)c1F
Title of publication	Crystal structure of (1<i>E</i>,1'<i>E</i>)-1,1'-(pyridine-2,6-diyl)bis[<i>N</i>-(2,3,4,5,6-pentafluorophenyl)ethan-1-imine]
Authors of publication	Boyle, Jenna; Breakfield, Catherine; Buck, Leah; McMahon, Catherine; Babbini, Dominic C.
Journal of publication	Acta Crystallographica Section E
Year of publication	2017
Journal volume	73
Journal issue	7
Pages of publication	954 - 956
a	4.2713 ± 0.0006 Å
b	35.792 ± 0.005 Å
c	5.9516 ± 0.0009 Å
α	90°
β	93.326 ± 0.002°
γ	90°
Cell volume	908.3 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for all reflections	0.0397
Residual factor for significantly intense reflections	0.0335
Weighted residual factors for significantly intense reflections	0.0826
Weighted residual factors for all reflections included in the refinement	0.0875
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301807 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure.	2242172.cif 2242172.hkl
199142	2017-07-25	cif/ hkl/ Adding structures of 2242172 via cif-deposit CGI script.	2242172.cif 2242172.hkl