Crystallography Open Database

Information card for entry 7118633

Preview

Coordinates	7118633.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40.5 H40.5 Cl1.5 N4 O2 S4
Calculated formula	C40 H40 N4 O2 S4
Title of publication	Thionated perylene diimides with intense absorbance in the near-IR.
Authors of publication	Llewellyn, Ben A.; Davies, E. Stephen; Pfeiffer, Constance R.; Cooper, Mick; Lewis, William; Champness, Neil R.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2016
Journal volume	52
Journal issue	10
Pages of publication	2099 - 2102
a	12.8268 ± 0.0014 Å
b	13.2644 ± 0.0013 Å
c	24.5245 ± 0.0007 Å
α	96.008 ± 0.005°
β	95.267 ± 0.006°
γ	118.65 ± 0.011°
Cell volume	3593.1 ± 0.7 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1863
Residual factor for significantly intense reflections	0.1488
Weighted residual factors for significantly intense reflections	0.3777
Weighted residual factors for all reflections included in the refinement	0.4157
Goodness-of-fit parameter for all reflections included in the refinement	1.264
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
175129 (current)	2016-01-27	cif/ Adding structures of 7118633, 7118634, 7118635 via cif-deposit CGI script.	7118633.cif