Crystallography Open Database

Information card for entry 7242891

Preview

Coordinates	7242891.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H16 Cl N3 O2
Calculated formula	C13 H16 Cl N3 O2
SMILES	[Cl-].O.[nH+]1c2c(cc3c1cc(N)cc3)ccc(N)c2.O
Title of publication	Proflavine and zinc chloride “team chemistry”: combining antibacterial agents via solid-state interaction
Authors of publication	Fiore, Cecilia; Shemchuk, Oleksii; Grepioni, Fabrizia; Turner, Raymond J.; Braga, Dario
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	25
Pages of publication	4494 - 4499
a	7.517 ± 0.0005 Å
b	12.5737 ± 0.001 Å
c	15.5867 ± 0.001 Å
α	89.941 ± 0.006°
β	77.478 ± 0.005°
γ	75.976 ± 0.006°
Cell volume	1393.23 ± 0.18 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.165
Residual factor for significantly intense reflections	0.0617
Weighted residual factors for significantly intense reflections	0.0943
Weighted residual factors for all reflections included in the refinement	0.1278
Goodness-of-fit parameter for all reflections included in the refinement	0.975
Diffraction radiation probe	x-ray
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
267125 (current)	2021-07-05	cif/ Updating files of 7242890, 7242891, 7242892, 7242893 Original log message: Adding full bibliography for 7242890--7242893.cif.	7242891.cif
265460	2021-05-23	cif/ Adding structures of 7242890, 7242891, 7242892, 7242893 via cif-deposit CGI script.	7242891.cif