Crystallography Open Database

Information card for entry 7060533

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Coordinates	7060533.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C85 H98 Cl2 O8 S4
Calculated formula	C85 H98.0008 Cl2.0008 O8 S4
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	16.2615 ± 0.0004 Å
b	25.821 ± 0.0006 Å
c	19.9165 ± 0.0004 Å
α	90°
β	110.39 ± 0.0009°
γ	90°
Cell volume	7838.7 ± 0.3 Å³
Cell temperature	180 K
Ambient diffraction temperature	180 K
Ambient diffracton pressure	101 kPa
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0486
Residual factor for significantly intense reflections	0.0446
Weighted residual factors for all reflections	0.124
Weighted residual factors for significantly intense reflections	0.1191
Weighted residual factors for all reflections included in the refinement	0.124
Goodness-of-fit parameter for all reflections included in the refinement	0.9527
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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