Crystallography Open Database

Information card for entry 4334103

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Structure parameters

Formula	C22 H18 Br4 Hg2 N6 O2
Calculated formula	C22 H18 Br4 Hg2 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	7.2762 ± 0.001 Å
b	15.4995 ± 0.0014 Å
c	12.0093 ± 0.0016 Å
α	90°
β	92.121 ± 0.011°
γ	90°
Cell volume	1353.5 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
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	0.0666
Residual factor for significantly intense reflections	0.0541
Weighted residual factors for significantly intense reflections	0.1388
Weighted residual factors for all reflections included in the refinement	0.1456
Goodness-of-fit parameter for all reflections included in the refinement	1.195
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.	4334103.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.	4334103.cif
99917	2014-02-04	cif/ Adding structures of 4334103 via cif-deposit CGI script.	4334103.cif