Crystallography Open Database

Information card for entry 2233500

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Structure parameters

Chemical name	{2-[(5-Chloro-2-oxidophenyl)iminomethyl]-4-bromophenolato- κ^3^<i>O</i>,<i>N</i>,<i>O</i>'}(methanol-κ<i>O</i>)(methanolato- κ<i>O</i>)oxidovanadium(V)
Formula	C15 H14 Br Cl N O5 V
Calculated formula	C15 H14 Br Cl N O5 V
SMILES	Brc1ccc2O[V]3(Oc4c([N]3=Cc2c1)cc(Cl)cc4)([OH]C)(OC)=O
Title of publication	{4-Bromo-2-[(5-chloro-2-oxidophenyl)iminomethyl]phenolato-κ^3^<i>O</i>,<i>N</i>,<i>O</i>'}(methanol-κ<i>O</i>)(methanolato-κ<i>O</i>)oxidovanadium(V)
Authors of publication	Shahverdizadeh, Gholam Hossein; Ng, Seik Weng; Tiekink, Edward R. T.; Mirtamizdoust, Babak
Journal of publication	Acta Crystallographica Section E
Year of publication	2012
Journal volume	68
Journal issue	2
Pages of publication	m221 - m222
a	9.9585 ± 0.0002 Å
b	9.8949 ± 0.0002 Å
c	17.3612 ± 0.0003 Å
α	90°
β	100.746 ± 0.002°
γ	90°
Cell volume	1680.74 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.0503
Residual factor for significantly intense reflections	0.0463
Weighted residual factors for significantly intense reflections	0.1262
Weighted residual factors for all reflections included in the refinement	0.1312
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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.	2233500.cif 2233500.hkl
181257	2016-04-03	hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/35.	2233500.cif 2233500.hkl
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.	2233500.cif 2233500.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2233500.cif 2233500.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2233500.cif 2233500.hkl
66590	2012-09-11	hkl/ Adding assigned .htl files for the most recent IUCr data depositions.	2233500.cif 2233500.hkl
38296	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 2233500 via cif-deposit CGI script.	2233500.cif