Crystallography Open Database

Information card for entry 2231329

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Structure parameters

Chemical name	{<i>N</i>'-[(<i>E</i>)-1-(5-Bromo-2-oxidophenyl)ethylidene-κ<i>O</i>]-4- methylbenzohydrazidato-κ^2^<i>N</i>',<i>O</i>}(pyridine-κ<i>N</i>)nickel(II)
Formula	C21 H18 Br N3 Ni O2
Calculated formula	C21 H18 Br N3 Ni O2
SMILES	[Ni]12([N](N=C(O2)c2ccc(C)cc2)=C(c2c(O1)ccc(Br)c2)C)[n]1ccccc1
Title of publication	{<i>N</i>'-[(<i>E</i>)-1-(5-Bromo-2-oxidophenyl)ethylidene-κ<i>O</i>]-4-methylbenzohydrazidato-κ^2^<i>N</i>',<i>O</i>}(pyridine-κ<i>N</i>)nickel(II)
Authors of publication	Zheng, Chang-Zheng; Wang, Liang; Liu, Juan; Wang, Yu-Jie
Journal of publication	Acta Crystallographica Section E
Year of publication	2011
Journal volume	67
Journal issue	8
Pages of publication	m1132
a	32.376 ± 0.018 Å
b	6.145 ± 0.004 Å
c	22.752 ± 0.013 Å
α	90°
β	122.063 ± 0.008°
γ	90°
Cell volume	3836 ± 4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0624
Residual factor for significantly intense reflections	0.0382
Weighted residual factors for significantly intense reflections	0.0837
Weighted residual factors for all reflections included in the refinement	0.0934
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181235 (current)	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 2/23/13.	2231329.cif 2231329.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.	2231329.cif 2231329.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2231329.cif 2231329.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.	2231329.cif 2231329.hkl
27511	2011-10-06	hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals.	2231329.cif 2231329.hkl
27246	2011-09-29	../uploads/cif-deposit/cod/cif Adding structures of 2231329 via cif-deposit CGI script.	2231329.cif