Crystallography Open Database

Information card for entry 7229606

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Coordinates	7229606.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H58 O4 S3
Calculated formula	C44 H58 O4 S3
Title of publication	Unexpected cleavage of thiacalix[4]arene sulfoxides
Authors of publication	Mikšátko, J.; Eigner, V.; Lhoták, P.
Journal of publication	RSC Advances
Year of publication	2017
Journal volume	7
Journal issue	84
Pages of publication	53407
a	12.3117 ± 0.0007 Å
b	20.284 ± 0.0007 Å
c	18.3956 ± 0.0008 Å
α	90°
β	109.325 ± 0.0018°
γ	90°
Cell volume	4335.1 ± 0.3 Å³
Cell temperature	180 K
Ambient diffraction temperature	180 K
Ambient diffracton pressure	101 kPa
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0261
Residual factor for significantly intense reflections	0.0259
Weighted residual factors for all reflections	0.0697
Weighted residual factors for significantly intense reflections	0.0692
Weighted residual factors for all reflections included in the refinement	0.0697
Goodness-of-fit parameter for all reflections included in the refinement	0.9702
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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