Crystallography Open Database

Information card for entry 7055158

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Coordinates	7055158.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H78 O8 S8
Calculated formula	C72 H78 O8 S8
Title of publication	Arylation of thiacalix[4]arenes using organomercurial intermediates
Authors of publication	Botha, F.; Eigner, V.; Dvořáková, H.; Lhoták, P.
Journal of publication	New J. Chem.
Year of publication	2016
Journal volume	40
Journal issue	2
Pages of publication	1104
a	19.2231 ± 0.0002 Å
b	11.34721 ± 0.00013 Å
c	64.2553 ± 0.0009 Å
α	90°
β	92.2457 ± 0.0011°
γ	90°
Cell volume	14005.2 ± 0.3 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Ambient diffracton pressure	101 kPa
Number of distinct elements	4
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	0.0618
Residual factor for significantly intense reflections	0.0539
Weighted residual factors for all reflections	0.133
Weighted residual factors for significantly intense reflections	0.1201
Weighted residual factors for all reflections included in the refinement	0.1326
Goodness-of-fit parameter for all reflections included in the refinement	0.9927
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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