Crystallography Open Database

Information card for entry 7060534

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Coordinates	7060534.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H54 Cl3 N O4 S2
Calculated formula	C45 H54 Cl3 N 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	12.5766 ± 0.0004 Å
b	13.5696 ± 0.0004 Å
c	13.9792 ± 0.0004 Å
α	81.791 ± 0.0014°
β	89.8885 ± 0.0013°
γ	67.488 ± 0.0012°
Cell volume	2177.68 ± 0.12 Å³
Cell temperature	180 K
Ambient diffraction temperature	180 K
Ambient diffracton pressure	101 kPa
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.061
Residual factor for significantly intense reflections	0.0573
Weighted residual factors for all reflections	0.1683
Weighted residual factors for significantly intense reflections	0.1635
Weighted residual factors for all reflections included in the refinement	0.1683
Goodness-of-fit parameter for all reflections included in the refinement	0.9828
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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