Crystallography Open Database

Information card for entry 1575367

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Coordinates	1575367.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H16 S
Calculated formula	C19 H16 S
Title of publication	Weak yet directional: supramolecular interactions of thiols unravelled by quantum crystallography.
Authors of publication	Singh, Ashi; Avinash, Kiran; Pradhan, Amit Kumar; Prajapati, Aditya Kumar; Edwards, Alison J.; Thomas, Sajesh P.
Journal of publication	Chemical science
Year of publication	2025
Journal volume	16
Journal issue	35
Pages of publication	16016 - 16026
a	9.5965 ± 0.0002 Å
b	10.3127 ± 0.0003 Å
c	17.1393 ± 0.0005 Å
α	97.46 ± 0.001°
β	90.062 ± 0.001°
γ	116.424 ± 0.001°
Cell volume	1502.82 ± 0.07 Å³
Cell temperature	300 ± 1 K
Ambient diffraction temperature	300 ± 1 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.053
Residual factor for significantly intense reflections	0.0333
Weighted residual factors for significantly intense reflections	0.0711
Weighted residual factors for all reflections included in the refinement	0.084
Goodness-of-fit parameter for all reflections included in the refinement	1.0938
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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