Crystallography Open Database

Information card for entry 4334099

Preview

Coordinates	4334099.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H9 Cl2 Hg N3 O
Calculated formula	C11 H9 Cl2 Hg N3 O
SMILES	c1c[n](cc(C(=O)Nc2ccccc2)n1)[Hg](Cl)Cl
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	7.1019 ± 0.0011 Å
b	11.2071 ± 0.0019 Å
c	16.435 ± 0.002 Å
α	90°
β	91.144 ± 0.012°
γ	90°
Cell volume	1307.8 ± 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0543
Residual factor for significantly intense reflections	0.0442
Weighted residual factors for significantly intense reflections	0.14
Weighted residual factors for all reflections included in the refinement	0.1658
Goodness-of-fit parameter for all reflections included in the refinement	1.118
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4334099.cif
99912	2014-02-04	cif/ Adding structures of 4334099 via cif-deposit CGI script.	4334099.cif