Crystallography Open Database

Information card for entry 2238634

Preview

Coordinates	2238634.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	{9-Hexyl-2-[2-phenyl-6-(pyridin-2-yl)pyridin-4-yl]-9<i>H</i>-carbazole}diiodidozinc
Formula	C34 H31 I2 N3 Zn
Calculated formula	C34 H31 I2 N3 Zn
SMILES	c1cccc2c3cc(cc(c4ccccc4)[n]3[Zn](I)(I)[n]12)c1ccc2c(c1)c1ccccc1n2CCCCCC
Title of publication	{9-Hexyl-2-[2-phenyl-6-(pyridin-2-yl)pyridin-4-yl]-9<i>H</i>-carbazole}diiodidozinc
Authors of publication	Wang, Hui; Zhao, Xue-Song; Luo, Jun-Shan; Tian, Yu-Peng
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	10
Pages of publication	m553
a	15.387 ± 0.0014 Å
b	9.8771 ± 0.0009 Å
c	21.3246 ± 0.0019 Å
α	90°
β	99.306 ± 0.001°
γ	90°
Cell volume	3198.2 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.0463
Residual factor for significantly intense reflections	0.0392
Weighted residual factors for significantly intense reflections	0.1151
Weighted residual factors for all reflections included in the refinement	0.1217
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
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.	2238634.cif
89576	2013-11-06	cif/ Adding structures of 2238634 via cif-deposit CGI script.	2238634.cif