Crystallography Open Database

Information card for entry 7037378

Preview

Coordinates	7037378.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H38 P2 S6
Calculated formula	C60 H38 P2 S6
Title of publication	Synthesis and electronic properties of polycyclic aromatic hydrocarbons doped with phosphorus and sulfur.
Authors of publication	Delaunay, W.; Szűcs, R; Pascal, S.; Mocanu, A.; Bouit, P.-A.; Nyulászi, L; Hissler, M.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	5
Pages of publication	1896 - 1903
a	11.2994 ± 0.001 Å
b	9.1921 ± 0.0006 Å
c	46.949 ± 0.005 Å
α	90°
β	92.111 ± 0.004°
γ	90°
Cell volume	4873.1 ± 0.7 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
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	0.0712
Residual factor for significantly intense reflections	0.0544
Weighted residual factors for significantly intense reflections	0.1185
Weighted residual factors for all reflections included in the refinement	0.1251
Goodness-of-fit parameter for all reflections included in the refinement	1.093
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176091 (current)	2016-02-05	cif/ Updating files of 7037378, 7037379, 7037380 Original log message: Adding full bibliography for 7037378--7037380.cif.	7037378.cif
170441	2015-11-21	cif/ Adding structures of 7037378, 7037379, 7037380 via cif-deposit CGI script.	7037378.cif