Crystallography Open Database

Information card for entry 2210543

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Structure parameters

Chemical name	2,4-Dibromo-6-(2-hydroxyethyliminiomethyl)phenolate
Formula	C9 H9 Br2 N O2
Calculated formula	C9 H9 Br2 N O2
SMILES	Brc1c([O-])c(cc(Br)c1)/C=[NH+]\CCO
Title of publication	2,4-Dibromo-6-(2-hydroxyethyliminiomethyl)phenolate
Authors of publication	Sun, Yu-Xi; Zhang, Ran; Tian, Lai-Jin; Xu, Lai-Xiang; Sun Shan-Li
Journal of publication	Acta Crystallographica Section E
Year of publication	2006
Journal volume	62
Journal issue	10
Pages of publication	o4433 - o4435
a	18.7541 ± 0.0009 Å
b	21.9752 ± 0.0011 Å
c	5.0082 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2064 ± 0.19 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
Space group number	41
Hermann-Mauguin space group symbol	A b a 2
Hall space group symbol	A 2 -2ab
Residual factor for all reflections	0.0259
Residual factor for significantly intense reflections	0.0239
Weighted residual factors for significantly intense reflections	0.0547
Weighted residual factors for all reflections included in the refinement	0.0553
Goodness-of-fit parameter for all reflections included in the refinement	0.999
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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