Crystallography Open Database

Information card for entry 2238778

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Structure parameters

Chemical name	Bis[(5-bromopyridin-2-yl)methanolato-κ^2^<i>N</i>,<i>O</i>]copper(II) monohydrate
Formula	C12 H12 Br2 Cu N2 O3
Calculated formula	C12 H12 Br2 Cu N2 O3
SMILES	[Cu]12([n]3c(CO1)ccc(c3)Br)[n]1c(CO2)ccc(c1)Br.O
Title of publication	Bis[(5-bromopyridin-2-yl)methanolato-κ^2^<i>N</i>,<i>O</i>]copper(II) monohydrate
Authors of publication	Hamaguchi, Tomohiko; Kawahara, Issei; Ando, Isao
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	11
Pages of publication	m585
a	7.1892 ± 0.0009 Å
b	7.5438 ± 0.0009 Å
c	13.2195 ± 0.0015 Å
α	99.338 ± 0.003°
β	103.334 ± 0.003°
γ	100.4 ± 0.003°
Cell volume	670.41 ± 0.14 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0522
Residual factor for significantly intense reflections	0.0284
Weighted residual factors for significantly intense reflections	0.0552
Weighted residual factors for all reflections included in the refinement	0.0769
Goodness-of-fit parameter for all reflections included in the refinement	1.196
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
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.	2238778.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.	2238778.cif
91194	2013-12-09	cif/ Adding structures of 2238778 via cif-deposit CGI script.	2238778.cif