Crystallography Open Database

Information card for entry 4027039

Preview

Coordinates	4027039.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H43 F3 O7 S5
Calculated formula	C38 H43 F3 O7 S5
Title of publication	S-Alkylation of Thiacalixarenes: How the Regio- and Stereoselectivities Depend on the Starting Conformation
Authors of publication	Ondrej Kundrat; Hana Dvorakova; Stanislav Böhm; Vaclav Eigner; Pavel Lhotak
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	2272 - 2278
a	8.8 ± 0.0002 Å
b	18.12 ± 0.0002 Å
c	25.465 ± 0.0004 Å
α	94.159 ± 0.0009°
β	91.18 ± 0.0007°
γ	98.499 ± 0.0009°
Cell volume	4003.36 ± 0.12 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Ambient diffracton pressure	101 kPa
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0702
Residual factor for significantly intense reflections	0.0468
Weighted residual factors for all reflections	0.1314
Weighted residual factors for significantly intense reflections	0.1196
Weighted residual factors for all reflections included in the refinement	0.1314
Goodness-of-fit parameter for all reflections included in the refinement	0.9621
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
178449 (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 4/02/70.	4027039.cif
81107	2013-04-14	cif/ Adding structures of 4027039 via cif-deposit CGI script.	4027039.cif