Crystallography Open Database

Information card for entry 7060531

Preview

Coordinates	7060531.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H50 O4 S2
Calculated formula	C42 H50 O4 S2
Title of publication	Regio- and stereoselectivity of spirodienone formation in 2,14-dithiacalix[4]arene
Authors of publication	Kortus, D.; Eigner, V.; Lhoták, P.
Journal of publication	New Journal of Chemistry
Year of publication	2021
Journal volume	45
Journal issue	19
Pages of publication	8563 - 8571
a	9.5371 ± 0.0002 Å
b	31.4251 ± 0.0007 Å
c	13.4381 ± 0.0004 Å
α	90°
β	110.781 ± 0.0012°
γ	90°
Cell volume	3765.44 ± 0.16 Å³
Cell temperature	220 K
Ambient diffraction temperature	220 K
Ambient diffracton pressure	101 kPa
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0797
Residual factor for significantly intense reflections	0.0709
Weighted residual factors for all reflections	0.186
Weighted residual factors for significantly intense reflections	0.1795
Weighted residual factors for all reflections included in the refinement	0.186
Goodness-of-fit parameter for all reflections included in the refinement	1.0354
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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