Crystallography Open Database

Information card for entry 7153833

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Coordinates	7153833.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H39 Cl Hg O4 S4
Calculated formula	C36 H39 Cl Hg O4 S4
Title of publication	Mercuration of thiacalix[4]arenes in the cone and 1,3-alternate conformations.
Authors of publication	Botha, F.; Böhm, S; Dvořáková, H; Eigner, V.; Lhoták, P
Journal of publication	Organic & biomolecular chemistry
Year of publication	2014
Journal volume	12
Journal issue	28
Pages of publication	5136 - 5143
a	39.4696 ± 0.0005 Å
b	39.4696 ± 0.0005 Å
c	21.8104 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	33977.3 ± 0.9 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Ambient diffracton pressure	101 kPa
Number of distinct elements	6
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.0947
Residual factor for significantly intense reflections	0.0786
Weighted residual factors for all reflections	0.2476
Weighted residual factors for significantly intense reflections	0.2225
Weighted residual factors for all reflections included in the refinement	0.2475
Goodness-of-fit parameter for all reflections included in the refinement	0.996
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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