Crystallography Open Database

Information card for entry 7225243

Preview

Coordinates	7225243.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H30 Br6 O8
Calculated formula	C34 H30 Br6 O8
SMILES	BrC(Br)Br.BrC(Br)Br.O=C(OCC)c1ccc2c3ccc(c4c(ccc(c5ccc(c1c25)C(=O)OCC)c34)C(=O)OCC)C(=O)OCC
Title of publication	Halogen bonding influences perylene-core twists in non-core substituted perylene tetraesters
Authors of publication	Wojciechowski, Jonathan P.; Martin, Adam D.; Bhadbhade, Mohan; Webb, James E. A.; Thordarson, Pall
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	24
Pages of publication	4513
a	7.312 ± 0.0015 Å
b	23.629 ± 0.005 Å
c	20.889 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	3609.1 ± 1.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0506
Residual factor for significantly intense reflections	0.0498
Weighted residual factors for significantly intense reflections	0.1304
Weighted residual factors for all reflections included in the refinement	0.131
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
185222 (current)	2016-08-07	cif/ Updating files of 7225240, 7225241, 7225242, 7225243 Original log message: Adding full bibliography for 7225240--7225243.cif.	7225243.cif
182956	2016-05-14	cif/ Adding structures of 7225240, 7225241, 7225242, 7225243 via cif-deposit CGI script.	7225243.cif