Crystallography Open Database

Information card for entry 4024591

Preview

Coordinates	4024591.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H42 Cl2 O6 S4
Calculated formula	C39 H42 Cl2 O6 S4
Title of publication	Uncommon Regioselectivity in Thiacalix[4]arene Formylation
Authors of publication	Ondrej Kundrat; Ivana Cisarova; Stanislav Böhm; Michaela Pojarova; Pavel Lhotak
Journal of publication	Journal of Organic Chemistry
Year of publication	2009
Journal volume	74
Pages of publication	4592 - 4596
a	17.725 ± 0.004 Å
b	18.442 ± 0.004 Å
c	24.145 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	7892 ± 3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0539
Residual factor for significantly intense reflections	0.0455
Weighted residual factors for significantly intense reflections	0.1191
Weighted residual factors for all reflections included in the refinement	0.1269
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178424 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/45.	4024591.cif
120074	2014-07-11	Adding DOIs to range 4/02 structures.	4024591.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4024591.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	4024591.cif
948	2010-01-19	cif/ Adding CIFs for the Acta-Cryst-B-2009_06/ Acta-Cryst-C-2009_12/ Acta-Cryst-E-2009_12/ J-Appl-Cryst-2009_06/ J-Org-Chem-2009/ deposition.	4024591.cif