Crystallography Open Database

Information card for entry 7060022

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Coordinates	7060022.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	AG5-3
Formula	C27 H20 P2 S3
Calculated formula	C27 H20 P2 S3
Title of publication	P-Functionalized tetrathiafulvalenes from 1,3-dithiole-2-thiones?
Authors of publication	Gese, A.; Akter, M.; Schnakenburg, G.; García Alcaraz, A.; Espinosa Ferao, A.; Streubel, R.
Journal of publication	New Journal of Chemistry
Year of publication	2020
Journal volume	44
Journal issue	39
Pages of publication	17122 - 17128
a	10.7418 ± 0.0004 Å
b	11.1986 ± 0.0004 Å
c	11.7876 ± 0.0005 Å
α	62.45 ± 0.002°
β	75.279 ± 0.002°
γ	88.851 ± 0.002°
Cell volume	1208.03 ± 0.09 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0452
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.1103
Weighted residual factors for all reflections included in the refinement	0.1142
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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