Crystallography Open Database

Information card for entry 7243058

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Coordinates	7243058.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	PFC-77
Formula	C17 H10 O4 S2
Calculated formula	C17 H10 O4 S2
Title of publication	Single-crystal-to-single-crystal transformation of tetrathiafulvalene-based hydrogen-bonded organic frameworks
Authors of publication	Gao, Xiang-Yu; Li, Yu-Lin; Liu, Tian-Fu; Huang, Xin-Song; Cao, Rong
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	27
Pages of publication	4743 - 4747
a	5.778 ± 0.003 Å
b	13.713 ± 0.007 Å
c	16.811 ± 0.008 Å
α	81.532 ± 0.019°
β	81.28 ± 0.02°
γ	86.7 ± 0.02°
Cell volume	1301.4 ± 1.1 Å³
Cell temperature	140.15 K
Ambient diffraction temperature	140.15 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	0.181
Residual factor for significantly intense reflections	0.142
Weighted residual factors for significantly intense reflections	0.4046
Weighted residual factors for all reflections included in the refinement	0.4283
Goodness-of-fit parameter for all reflections included in the refinement	1.395
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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