Crystallography Open Database

Information card for entry 1516796

Preview

Coordinates	1516796.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H2 Br2 N2 O4
Calculated formula	C10 H2 Br2 N2 O4
SMILES	Brc1c2c(c(Br)c3c1C(=O)NC3=O)C(=O)NC2=O
Title of publication	Two-point halogen bonding between 3,6-dihalopyromellitic diimides
Authors of publication	Cao, Dennis; Hong, Michael; Blackburn, Anthea K.; Liu, Zhichang; Holcroft, James M.; Stoddart, J. Fraser
Journal of publication	Chem. Sci.
Year of publication	2014
Journal volume	5
Journal issue	11
Pages of publication	4242
a	7.3668 ± 0.0002 Å
b	5.4181 ± 0.0002 Å
c	12.525 ± 0.0004 Å
α	90°
β	92.257 ± 0.002°
γ	90°
Cell volume	499.54 ± 0.03 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	99.9 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	0.0241
Residual factor for significantly intense reflections	0.0216
Weighted residual factors for significantly intense reflections	0.055
Weighted residual factors for all reflections included in the refinement	0.0568
Goodness-of-fit parameter for all reflections included in the refinement	1.124
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1516796.cif
124666	2014-10-06	cif/ Updating files of 1516792, 1516793, 1516794, 1516795, 1516796, 1516797 Original log message: Adding full bibliography for 1516792--1516797.cif.	1516796.cif
118919	2014-07-03	cif/ Adding structures of 1516792, 1516793, 1516794, 1516795, 1516796, 1516797 via cif-deposit CGI script.	1516796.cif