Crystallography Open Database

Information card for entry 7111698

Preview

Coordinates	7111698.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	octapropyl
Formula	C44 H64 S4
Calculated formula	C44 H64 S4
SMILES	c12ccc(s1)C(CCC)(CCC)c1sc(cc1)C(c1ccc(C(CCC)(CCC)c3sc(cc3)C2(CCC)CCC)s1)(CCC)CCC
Title of publication	A novel synthesis of calix[4]thiophenes and calix[4]furans
Authors of publication	Lee, Gon-Ann; Wang, Wen-Chieh; Shieh, Minghuey; Kuo, Ting-Shen
Journal of publication	Chemical Communications
Year of publication	2010
Journal volume	46
Journal issue	27
Pages of publication	5009 - 5011
a	8.255 ± 0.0002 Å
b	10.5082 ± 0.0002 Å
c	12.4009 ± 0.0003 Å
α	104.241 ± 0.001°
β	95.448 ± 0.001°
γ	97.485 ± 0.001°
Cell volume	1024.71 ± 0.04 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0504
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for significantly intense reflections	0.1062
Weighted residual factors for all reflections included in the refinement	0.114
Goodness-of-fit parameter for all reflections included in the refinement	1.116
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180230 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/16.	7111698.cif
96741	2014-01-29	cif/ Adding structures of 7111698, 7111699, 7111700, 7111701, 7111702, 7111703, 7111704, 7111705 via cif-deposit CGI script.	7111698.cif