Crystallography Open Database

Information card for entry 7111701

Preview

Coordinates	7111701.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	tetraspirocyclooctyl
Formula	C48 H64 O4
Calculated formula	C48 H64 O4
SMILES	c12ccc(C3(CCCCCCC3)c3ccc(C4(CCCCCCC4)c4ccc(C5(CCCCCCC5)c5ccc(C61CCCCCCC6)o5)o4)o3)o2
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	12.3313 ± 0.0005 Å
b	13.3044 ± 0.0004 Å
c	13.9476 ± 0.0004 Å
α	114.622 ± 0.002°
β	95.568 ± 0.002°
γ	93.06 ± 0.002°
Cell volume	2059.22 ± 0.13 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	0.1189
Residual factor for significantly intense reflections	0.0715
Weighted residual factors for significantly intense reflections	0.1943
Weighted residual factors for all reflections included in the refinement	0.2281
Goodness-of-fit parameter for all reflections included in the refinement	1.158
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.	7111701.cif
96741	2014-01-29	cif/ Adding structures of 7111698, 7111699, 7111700, 7111701, 7111702, 7111703, 7111704, 7111705 via cif-deposit CGI script.	7111701.cif