Crystallography Open Database

Information card for entry 2104006

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Coordinates	2104006.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	7.935 ± 0.001 Å
b	11.712 ± 0.001 Å
c	13.218 ± 0.001 Å
α	90 ± 0.002°
β	90 ± 0.002°
γ	90 ± 0.002°
Cell volume	1228.4 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0861
Residual factor for significantly intense reflections	0.0454
Weighted residual factors for significantly intense reflections	0.0977
Weighted residual factors for all reflections included in the refinement	0.1152
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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