Crystallography Open Database

Information card for entry 7251059

Preview

Coordinates	7251059.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H21 F2 N3 S
Calculated formula	C18 H21 F2 N3 S
Title of publication	Beyond hydrogen bonds: unveiling the structure-directing role of side-on X···π interactions in adamantane-thiourea crystals
Authors of publication	Al-Wahaibi, Lamya H.; Blacque, Olivier; Al-Mutairi, Aamal A; El-Emam, Ali A.; Gomila, Rosa Maria; Frontera, Antonio; Tiekink, Edward R. T.
Journal of publication	CrystEngComm
Year of publication	2025
a	6.3669 ± 0.0001 Å
b	11.814 ± 0.0001 Å
c	11.8768 ± 0.0001 Å
α	78.145 ± 0.001°
β	84.27 ± 0.001°
γ	79.081 ± 0.001°
Cell volume	856.745 ± 0.017 Å³
Cell temperature	160 ± 2 K
Ambient diffraction temperature	160 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0304
Residual factor for significantly intense reflections	0.0299
Weighted residual factors for significantly intense reflections	0.0821
Weighted residual factors for all reflections included in the refinement	0.0824
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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