Crystallography Open Database

Information card for entry 2004022

2004021 << 2004022 >> 2004023

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Coordinates	2004022.cif
Original IUCr paper	HTML

Structure parameters

Formula	C14 H12 O S
Calculated formula	C14 H12 O S
SMILES	O=Cc1ccccc1SCc1ccccc1
Title of publication	2-(Phenylmethylthio)benzaldehyde
Authors of publication	Wong, W.-T.; Lee, S.-M.
Journal of publication	Acta Crystallographica Section C
Year of publication	1995
Journal volume	51
Journal issue	10
Pages of publication	2137 - 2139
a	5.425 ± 0.001 Å
b	17.618 ± 0.002 Å
c	12.173 ± 0.002 Å
α	90°
β	97.07 ± 0.02°
γ	90°
Cell volume	1154.6 ± 0.3 Å³
Cell temperature	293 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.062
Goodness-of-fit parameter for significantly intense reflections	1.912
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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