Crystallography Open Database

Information card for entry 4334101

Preview

Coordinates	4334101.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H8 Br Cl2 Hg N3 O
Calculated formula	C11 H8 Br Cl2 Hg N3 O
SMILES	c1c[n](cc(C(=O)Nc2cc(ccc2)Br)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	16.4086 ± 0.0002 Å
b	13.2074 ± 0.0002 Å
c	13.1793 ± 0.0002 Å
α	90°
β	104.499 ± 0.001°
γ	90°
Cell volume	2765.19 ± 0.07 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
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	0.0493
Residual factor for significantly intense reflections	0.0288
Weighted residual factors for significantly intense reflections	0.0528
Weighted residual factors for all reflections included in the refinement	0.0574
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
179444 (current)	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.	4334101.cif
170212	2015-11-09	cif/4: Fixing some Z values and formulae.	4334101.cif
99915	2014-02-04	cif/ Adding structures of 4334101 via cif-deposit CGI script.	4334101.cif