Crystallography Open Database

Information card for entry 4334104

Preview

Coordinates	4334104.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H8 Br2 F Hg N3 O
Calculated formula	C11 H8 Br2 F Hg N3 O
SMILES	c1c[n](cc(C(=O)Nc2cc(ccc2)F)n1)[Hg](Br)Br
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	6.7945 ± 0.0004 Å
b	12.5409 ± 0.0012 Å
c	33.507 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2855.1 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.2127
Residual factor for significantly intense reflections	0.1787
Weighted residual factors for significantly intense reflections	0.3595
Weighted residual factors for all reflections included in the refinement	0.3798
Goodness-of-fit parameter for all reflections included in the refinement	1.382
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.	4334104.cif
99918	2014-02-04	cif/ Adding structures of 4334104 via cif-deposit CGI script.	4334104.cif