Crystallography Open Database

Information card for entry 7242688

Preview

Coordinates	7242688.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C3.26 H3.37 F0.63 O0.11 P0.11 S0.32
Calculated formula	C3.26316 H3.36842 F0.631579 O0.105263 P0.105263 S0.315789
Title of publication	A new donor for charge-transfer systems: synthesis and properties of 2,4,7,9-tetramethyl-1,6-dithiapyrene (TMDTP) and structure of (TMDTP)3(PF6)2·2THF and TMDTP‒TCNQ
Authors of publication	Bendix, Jesper; Bechgaard, Klaus; Christensen, Jørn Bolstad
Journal of publication	RSC Advances
Year of publication	2021
Journal volume	11
Journal issue	24
Pages of publication	14607 - 14614
a	10.825 ± 0.004 Å
b	11.925 ± 0.004 Å
c	12.194 ± 0.004 Å
α	71.857 ± 0.01°
β	77.095 ± 0.01°
γ	72.995 ± 0.01°
Cell volume	1415.2 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.1659
Residual factor for significantly intense reflections	0.1392
Weighted residual factors for significantly intense reflections	0.3674
Weighted residual factors for all reflections included in the refinement	0.3821
Goodness-of-fit parameter for all reflections included in the refinement	1.209
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
264351 (current)	2021-04-21	cif/ Adding structures of 7242688, 7242689, 7242690 via cif-deposit CGI script.	7242688.cif