Crystallography Open Database

Information card for entry 7059829

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Coordinates	7059829.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48.67 H65.33 Cl1.33 O4 S2
Calculated formula	C48.6667 H65.3333 Cl1.33333 O4 S2
Title of publication	Inherent chirality through a simple dialkylation of 2,14-dithiacalix[4]arene
Authors of publication	Kortus, D.; Kundrát, O.; Tlustý, M.; Čejka, J.; Dvořáková, H.; Lhoták, P.
Journal of publication	New Journal of Chemistry
Year of publication	2020
Journal volume	44
Journal issue	34
Pages of publication	14496 - 14504
a	33.6924 ± 0.001 Å
b	13.3613 ± 0.0004 Å
c	35.6078 ± 0.0011 Å
α	90°
β	114.305 ± 0.001°
γ	90°
Cell volume	14609 ± 0.8 Å³
Cell temperature	180 K
Ambient diffraction temperature	180 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0471
Residual factor for significantly intense reflections	0.0443
Weighted residual factors for all reflections	0.1223
Weighted residual factors for significantly intense reflections	0.12
Weighted residual factors for all reflections included in the refinement	0.1223
Goodness-of-fit parameter for all reflections included in the refinement	0.9643
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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