Crystallography Open Database

Information card for entry 7111700

Preview

Coordinates	7111700.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	tetraspirocycloheptyl
Formula	C44 H56 S4
Calculated formula	C44 H56 S4
SMILES	c12ccc(C3(CCCCCC3)c3ccc(C4(CCCCCC4)c4ccc(C5(CCCCCC5)c5ccc(C61CCCCCC6)s5)s4)s3)s2
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	12.7221 ± 0.0006 Å
b	12.9033 ± 0.0005 Å
c	12.9605 ± 0.0005 Å
α	114.168 ± 0.001°
β	95.011 ± 0.002°
γ	93.1 ± 0.001°
Cell volume	1924.19 ± 0.14 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0626
Residual factor for significantly intense reflections	0.0433
Weighted residual factors for significantly intense reflections	0.1252
Weighted residual factors for all reflections included in the refinement	0.1503
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
180231 (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 7/11/17.	7111700.cif
96741	2014-01-29	cif/ Adding structures of 7111698, 7111699, 7111700, 7111701, 7111702, 7111703, 7111704, 7111705 via cif-deposit CGI script.	7111700.cif