Crystallography Open Database

Information card for entry 4334108

Preview

Structure parameters

Formula	C22 H18 Hg2 I4 N6 O2
Calculated formula	C22 H18 Hg2 I4 N6 O2
Title of publication	Influence of Halogen Bonding Interaction on Supramolecular Assembly of Coordination Compounds; Head-to-Tail N...X Synthon Repetitivity
Authors of publication	Hamid Reza Khavasi; Alireza Azhdari Tehrani
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	2891 - 2905
a	7.2849 ± 0.0011 Å
b	12.5265 ± 0.0014 Å
c	33.365 ± 0.004 Å
α	90°
β	91.415 ± 0.011°
γ	90°
Cell volume	3043.8 ± 0.7 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	0.1657
Residual factor for significantly intense reflections	0.1307
Weighted residual factors for significantly intense reflections	0.3578
Weighted residual factors for all reflections included in the refinement	0.3766
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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
301839 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure.	4334108.cif
179444	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/41.	4334108.cif
99922	2014-02-04	cif/ Adding structures of 4334108 via cif-deposit CGI script.	4334108.cif