Crystallography Open Database

Information card for entry 7203060

7203059 << 7203060 >> 7203061

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Structure parameters

Formula	C10 H10 O S
Calculated formula	C10 H10 O S
SMILES	S(c1ccc(OC)cc1)CC#C
Title of publication	Impact of sulfur substituents on the C‒H⋯O interaction of terminal alkynes in crystal engineering
Authors of publication	Lehane, K. Niamh; Moynihan, Edmond J. A.; Brondel, Nicolas; Lawrence, Simon E.; Maguire, Anita R.
Journal of publication	CrystEngComm
Year of publication	2007
Journal volume	9
Journal issue	11
Pages of publication	1041
a	6.7881 ± 0.0004 Å
b	7.9542 ± 0.0004 Å
c	8.7386 ± 0.0004 Å
α	94.048 ± 0.005°
β	92.037 ± 0.006°
γ	95.872 ± 0.007°
Cell volume	467.75 ± 0.04 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0552
Residual factor for significantly intense reflections	0.0399
Weighted residual factors for significantly intense reflections	0.1012
Weighted residual factors for all reflections included in the refinement	0.1156
Goodness-of-fit parameter for all reflections included in the refinement	1.129
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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