Crystallography Open Database

Information card for entry 2311120

Preview

Coordinates	2311120.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	4-Bromo-2-[(<i>E</i>)-(2-fluoro-5-nitrophenyl)iminomethyl]phenol
Formula	C13 H8 Br F N2 O3
Calculated formula	C13 H8 Br F N2 O3
SMILES	Brc1ccc(O)c(c1)/C=N/c1c(F)ccc(N(=O)=O)c1
Title of publication	4-Bromo-2-[(E)-(2-fluoro-5-nitro-phenyl)iminometh-yl]phenol.
Authors of publication	Mohamed, Shaaban K.; Akkurt, Mehmet; Horton, Peter N.; Abdelhamid, Antar A.; Marzouk, Adel A.
Journal of publication	Acta crystallographica. Section E, Structure reports online
Year of publication	2013
Journal volume	69
Journal issue	Pt 1
Pages of publication	o107
a	4.5082 ± 0.0009 Å
b	19.815 ± 0.004 Å
c	13.853 ± 0.003 Å
α	90°
β	95.484 ± 0.005°
γ	90°
Cell volume	1231.8 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0273
Residual factor for significantly intense reflections	0.0251
Weighted residual factors for significantly intense reflections	0.0576
Weighted residual factors for all reflections included in the refinement	0.0586
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
245592 (current)	2019-12-25	cif/ Adding structures of 2311120 via cif-deposit CGI script.	2311120.cif