Crystallography Open Database

Information card for entry 7059826

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Structure parameters

Formula	C106 H148 Cl4 O8 S4
Calculated formula	C106 H148 Cl4 O8 S4
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	13.1174 ± 0.0016 Å
b	21.497 ± 0.003 Å
c	18.729 ± 0.003 Å
α	90°
β	90.249 ± 0.006°
γ	90°
Cell volume	5281.2 ± 1.3 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0604
Residual factor for significantly intense reflections	0.0582
Weighted residual factors for all reflections	0.1448
Weighted residual factors for significantly intense reflections	0.1417
Weighted residual factors for all reflections included in the refinement	0.1448
Goodness-of-fit parameter for all reflections included in the refinement	1.0098
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301851 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure.	7059826.cif
257886	2020-10-06	cif/ Updating files of 7059826, 7059827, 7059828, 7059829 Original log message: Adding full bibliography for 7059826--7059829.cif.	7059826.cif
256157	2020-09-06	cif/ Updating files of 7059826, 7059827, 7059828, 7059829 Original log message: Adding full bibliography for 7059826--7059829.cif.	7059826.cif
254643	2020-07-29	cif/ Adding structures of 7059826, 7059827, 7059828, 7059829 via cif-deposit CGI script.	7059826.cif