Crystallography Open Database

Information card for entry 1516793

Preview

Coordinates	1516793.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H28 Br2 N4 O8
Calculated formula	C28 H28 Br2 N4 O8
SMILES	Brc1c2c(C(=O)NC2=O)c(Br)c2c1C(=O)NC2=O.O(CCNc1c2cccc(NCCOCCO)c2ccc1)CCO
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	6.7598 ± 0.0004 Å
b	22.6656 ± 0.0013 Å
c	9.1153 ± 0.0005 Å
α	90°
β	101.623 ± 0.002°
γ	90°
Cell volume	1367.96 ± 0.14 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	99.99 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	0.0227
Residual factor for significantly intense reflections	0.0226
Weighted residual factors for significantly intense reflections	0.0576
Weighted residual factors for all reflections included in the refinement	0.0576
Goodness-of-fit parameter for all reflections included in the refinement	1.081
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
215051 (current)	2019-05-13	cif/1 Fixing Z values and formulae	1516793.cif
176729	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.	1516793.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.	1516793.cif
118919	2014-07-03	cif/ Adding structures of 1516792, 1516793, 1516794, 1516795, 1516796, 1516797 via cif-deposit CGI script.	1516793.cif