Crystallography Open Database

Information card for entry 2242208

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Coordinates	2242208.cif
Structure factors	2242208.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	<i>catena</i>-Poly[[dichloridomercury(II)]-μ-2,2'-(2-bromo-5-<i>tert</i>-butyl-1,3-phenylene)bis(1-methyl-1<i>H</i>-benzimidazole)-κ^2^<i>N</i>^3^:<i>N</i>^3'^]
Formula	C26 H25 Br Cl2 Hg N4
Calculated formula	C26 H25 Br Cl2 Hg N4
SMILES	[Hg](Cl)(Cl)([n]1c(n(c2c1cccc2)C)c1c(Br)c(cc(c1)C(C)(C)C)c1nc2ccccc2n1C)[n]1c(c2c(Br)c(c3[n]([Hg](Cl)Cl)c4ccccc4n3C)cc(c2)C(C)(C)C)n(c2c1cccc2)C
Title of publication	Synthesis and structure of the mercury chloride complex of 2,2'-(2-bromo-5-<i>tert</i>-butyl-1,3-phenylene)bis(1-methyl-1<i>H</i>-benzimidazole)
Authors of publication	Rani, Varsha; Singh, Harkesh B.; Butcher, Ray J.
Journal of publication	Acta Crystallographica Section E
Year of publication	2017
Journal volume	73
Journal issue	3
Pages of publication	341 - 344
a	9.50481 ± 0.00018 Å
b	13.3872 ± 0.0002 Å
c	20.3322 ± 0.0004 Å
α	90°
β	93.0955 ± 0.0019°
γ	90°
Cell volume	2583.35 ± 0.08 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0438
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for significantly intense reflections	0.098
Weighted residual factors for all reflections included in the refinement	0.1039
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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
199174 (current)	2017-07-25	cif/ hkl/ Adding structures of 2242208 via cif-deposit CGI script.	2242208.cif 2242208.hkl