Crystallography Open Database

Information card for entry 2238628

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Structure parameters

Chemical name	<i>N</i>,<i>N</i>'-Bis(3-bromo-2-hydroxybenzylidene)propane-1,3-diamine
Formula	C17 H16 Br2 N2 O2
Calculated formula	C17 H16 Br2 N2 O2
SMILES	Oc1c(cccc1Br)/C=N/CCC/N=C/c1cccc(c1O)Br
Title of publication	<i>N</i>,<i>N</i>'-Bis(3-bromo-2-hydroxybenzylidene)propane-1,3-diamine
Authors of publication	Wang, Xiao-Zhen
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	10
Pages of publication	o1584
a	12.779 ± 0.001 Å
b	10.1894 ± 0.0008 Å
c	14.3953 ± 0.0012 Å
α	90°
β	113.744 ± 0.002°
γ	90°
Cell volume	1715.8 ± 0.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0835
Residual factor for significantly intense reflections	0.0537
Weighted residual factors for significantly intense reflections	0.125
Weighted residual factors for all reflections included in the refinement	0.1409
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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
301806 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure.	2238628.cif
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238628.cif
89570	2013-11-06	cif/ Adding structures of 2238628 via cif-deposit CGI script.	2238628.cif