Crystallography Open Database

Information card for entry 7110380

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Structure parameters

Formula	C19 H11 F12 N
Calculated formula	C19 H11 F12 N
SMILES	N1[C@](C(C(C([C@]1(C(F)(F)F)c1ccccc1)(F)F)(F)F)(F)F)(C(F)(F)F)c1ccccc1
Title of publication	Novel conversion of perfluoro(2,6-dimethyl-1-azacyclohexene) to 3,3,4,4,5-pentafluoro-2,6-diphenyl-2,6-bis(trifluoromethyl)- 1-azabicyclo[3.1.0]hexane
Authors of publication	Eric Banks, R.; Besheesh, Mohamed K.; Lawrence, Nicholas J.; Pritchard, Robin G.; Tovell, David J.
Journal of publication	Chemical Communications
Year of publication	1999
Journal issue	1
Pages of publication	47
a	27.339 ± 0.002 Å
b	8.385 ± 0.001 Å
c	15.593 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	3574.5 ± 0.7 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 2 K
Number of distinct elements	4
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.062
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for significantly intense reflections	0.0718
Weighted residual factors for all reflections included in the refinement	0.0808
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7110380.cif
180217	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/03.	7110380.cif
95027	2014-01-28	cif/ Adding structures of 7110379, 7110380 via cif-deposit CGI script.	7110380.cif