Crystallography Open Database

Information card for entry 1520329

1520328 << 1520329 >> 1520330

Preview

Coordinates	1520329.cif

Structure parameters

Formula	C12 H18 F3 N3 O3
Calculated formula	C12 H18 F3 N3 O3
SMILES	FC(F)(F)C(=O)[O-].O=C(C[C@H]1N2C(=[NH+]C[C@@H]2CCC1)N)C.FC(F)(F)C(=O)[O-].O=C(C[C@@H]1N2C(=[NH+]C[C@H]2CCC1)N)C
Title of publication	C12H18F3N3O3
Authors of publication	Murphy, Patrick J.; Horton, Peter N.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2009
Pages of publication	1048
a	7.9832 ± 0.0006 Å
b	8.8773 ± 0.0007 Å
c	12.1929 ± 0.001 Å
α	95.866 ± 0.003°
β	107.215 ± 0.004°
γ	114.5 ± 0.004°
Cell volume	725.49 ± 0.11 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1279
Residual factor for significantly intense reflections	0.0792
Weighted residual factors for significantly intense reflections	0.1219
Weighted residual factors for all reflections included in the refinement	0.1416
Goodness-of-fit parameter for all reflections included in the refinement	1.151
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1520329.cif
138324	2015-06-05	cif/ Adding structures of 1520329 via cif-deposit CGI script.	1520329.cif