Crystallography Open Database

Information card for entry 1502113

Preview

Coordinates	1502113.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H52 O5 S4
Calculated formula	C41 H36 O5 S4
Title of publication	Unique inclusion properties of crystalline powder p-tert-butylthiacalix[4]arene toward alcohols and carboxylic acids.
Authors of publication	Morohashi, Naoya; Noji, Shintaro; Nakayama, Hiroko; Kudo, Yasutaka; Tanaka, Shinya; Kabuto, Chizuko; Hattori, Tetsutaro
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	13
Pages of publication	3292 - 3295
a	15.7827 ± 0.0007 Å
b	15.7827 ± 0.0007 Å
c	8.2365 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	2051.7 ± 0.2 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	4
Space group number	129
Hermann-Mauguin space group symbol	P 4/n m m :2
Hall space group symbol	-P 4a 2a
Residual factor for all reflections	0.1072
Residual factor for significantly intense reflections	0.1021
Weighted residual factors for significantly intense reflections	0.2658
Weighted residual factors for all reflections included in the refinement	0.2874
Goodness-of-fit parameter for all reflections included in the refinement	1.167
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1502113.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502113.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1502113.cif
35435	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1502113, 1502114, 1502115, 1502116, 1502117 via cif-deposit CGI script.	1502113.cif