Crystallography Open Database

Information card for entry 7113859

Preview

Coordinates	7113859.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H20 Br10 N4 S6
Calculated formula	C14 H20 Br10 N4 S6
SMILES	c1(n(c2c([n+]1CC)SSc1c([n+](c(n1CC)SBr)CC)SS2)CC)SBr.[Br-].BrBr.BrBr.[Br-].BrBr
Title of publication	First example of an infinite polybromide 2D-network
Authors of publication	Aragoni, M. Carla; Arca, Massimiliano; Devillanova, Francesco A.; Isaia, Francesco; Lippolis, Vito; Mancini, Annalisa; Pala, Luca; Slawin, Alexandra M. Z.; Woollins, J. Derek
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2003
Journal issue	17
Pages of publication	2226 - 2227
a	12.893 ± 0.002 Å
b	13.401 ± 0.002 Å
c	10.661 ± 0.0017 Å
α	90°
β	112.671 ± 0.003°
γ	90°
Cell volume	1699.7 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.1187
Residual factor for significantly intense reflections	0.0469
Weighted residual factors for significantly intense reflections	0.0909
Weighted residual factors for all reflections included in the refinement	0.1095
Goodness-of-fit parameter for all reflections included in the refinement	0.849
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	7103897
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
210695 (current)	2018-09-10	cif/7/ Updating bibliography in entries 7103897, 7113859. Marking entry 7113859 as a duplicate of entry 7103897.	7113859.cif
180252	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/38.	7113859.cif
115313	2014-06-03	cif/ Adding structures of 7113859 via cif-deposit CGI script.	7113859.cif