Crystallography Open Database

Information card for entry 2104002

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Coordinates	2104002.cif
Original IUCr paper	HTML

Structure parameters

Common name	BMTE
Chemical name	E-1,2-bis(3-methoxy-2-thienyl)ethene
Formula	C12 H12 O2 S2
Calculated formula	C12 H12 O2 S2
Title of publication	Molecular and crystal properties of <i>E</i>-1,2-bis(3-methoxy-2-thienyl)ethene: static disorder in the crystal
Authors of publication	Blockhuys, Frank; Vande Velde, Christophe M. L.; Maes, Stefan T.; Peten, Carl; Geise, Herman J.; Van Alsenoy, Christian; Lenstra, Albert T. H.
Journal of publication	Acta Crystallographica Section B
Year of publication	2003
Journal volume	59
Journal issue	6
Pages of publication	770 - 778
a	7.765 ± 0.002 Å
b	11.59 ± 0.002 Å
c	13.172 ± 0.002 Å
α	90 ± 0.002°
β	90 ± 0.002°
γ	90 ± 0.002°
Cell volume	1185.4 ± 0.4 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0829
Residual factor for significantly intense reflections	0.0424
Weighted residual factors for significantly intense reflections	0.1087
Weighted residual factors for all reflections included in the refinement	0.1278
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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