Crystallography Open Database

Information card for entry 4027038

Preview

Coordinates	4027038.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C59 H84 F6 O11 S6
Calculated formula	C59 H84 F6 O11 S6
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	13.2733 ± 0.0004 Å
b	13.6491 ± 0.0004 Å
c	19.3858 ± 0.0004 Å
α	79.467 ± 0.002°
β	87.473 ± 0.002°
γ	72.882 ± 0.002°
Cell volume	3299.78 ± 0.16 Å³
Cell temperature	170 K
Ambient diffraction temperature	170 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	0.057
Residual factor for significantly intense reflections	0.0542
Weighted residual factors for all reflections	0.168
Weighted residual factors for significantly intense reflections	0.161
Weighted residual factors for all reflections included in the refinement	0.168
Goodness-of-fit parameter for all reflections included in the refinement	1.0153
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
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.	4027038.cif
81106	2013-04-14	cif/ Adding structures of 4027038 via cif-deposit CGI script.	4027038.cif