Crystallography Open Database

Information card for entry 2238956

Preview

Coordinates	2238956.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	[<i>meso</i>-5,10,15,20-Tetrakis(3-methylthiophen-2-yl)porphyrinato-κ^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''']nickel(II) benzene hemisolvate
Formula	C43 H31 N4 Ni S4
Calculated formula	C43 H31 N4 Ni S4
Title of publication	[<i>meso</i>-5,10,15,20-Tetrakis(3-methylthiophen-2-yl)porphyrinato-κ^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''']nickel(II) benzene hemisolvate
Authors of publication	Prasath, R.; Bhavana, P.; Gupta, Sushil K.; Butcher, Ray J.
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	12
Pages of publication	m652 - m653
a	12.4854 ± 0.0006 Å
b	11.3906 ± 0.0005 Å
c	28.365 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	4034 ± 0.4 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.1664
Residual factor for significantly intense reflections	0.0766
Weighted residual factors for significantly intense reflections	0.1842
Weighted residual factors for all reflections included in the refinement	0.24
Goodness-of-fit parameter for all reflections included in the refinement	0.985
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176798 (current)	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.	2238956.cif
92419	2014-01-12	cif/ Adding structures of 2238956 via cif-deposit CGI script.	2238956.cif