Crystallography Open Database

Information card for entry 1547307

Preview

Coordinates	1547307.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	bis(pefloxacinium 2-thiobarbiturate) hydrate
Formula	C21 H25 F N5 O7.28
Calculated formula	C21 H25 F N5 O7.2805
SMILES	Fc1cc2c(N(C=C(C2=O)C(=O)O)CC)cc1N1CC[NH+](CC1)C.O=C1NC(=O)C=C([O-])N1.O.O
Title of publication	Thiobarbiturate and barbiturate salts of pefloxacin drug: Growth, structure, thermal stability and IR-spectra
Authors of publication	N.N. Golovnev; M.S. Molokeev; M.K. Lesnikov; I.V. Sterkhova; V.V. Atuchin
Journal of publication	Journal of Molecular Structure
Year of publication	2017
Journal volume	1149
Journal issue	0
Pages of publication	367 - 372
a	10.3252 ± 0.0003 Å
b	13.8631 ± 0.0004 Å
c	16.9586 ± 0.0003 Å
α	101.243 ± 0.001°
β	92.514 ± 0.001°
γ	109.471 ± 0.001°
Cell volume	2229.09 ± 0.1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0747
Residual factor for significantly intense reflections	0.055
Weighted residual factors for significantly intense reflections	0.1704
Weighted residual factors for all reflections included in the refinement	0.1891
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
216710 (current)	2019-07-03	Fixing Z values and formulae	1547307.cif
201172	2017-09-22	cif/ Adding structures of 1547307 via cif-deposit CGI script.	1547307.cif