Crystallography Open Database

Information card for entry 7219673

7219672 << 7219673 >> 7219674

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Structure parameters

Chemical name	1,4-Bis[di(thien-2-yl)hydroxymethyl]benzene dioxane solvate
Formula	C28 H26 O4 S4
Calculated formula	C28 H26 O4 S4
Title of publication	Crystalline inclusion properties of new pyridine and thiophene modified wheel-and-axle diol hosts
Authors of publication	Katzsch, Felix; Weber, Edwin
Journal of publication	CrystEngComm
Year of publication	2015
Journal volume	17
Journal issue	13
Pages of publication	2737
a	7.9103 ± 0.0001 Å
b	8.5838 ± 0.0002 Å
c	11.5231 ± 0.0002 Å
α	109.713 ± 0.001°
β	90.629 ± 0.001°
γ	115.931 ± 0.001°
Cell volume	650.7 ± 0.02 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0349
Residual factor for significantly intense reflections	0.0324
Weighted residual factors for significantly intense reflections	0.0785
Weighted residual factors for all reflections included in the refinement	0.0795
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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