Crystallography Open Database

Information card for entry 7111702

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Structure parameters

Common name	tetraspirocyclooctyl
Formula	C48 H64 S4
Calculated formula	C48 H64 S4
SMILES	c12ccc(C3(CCCCCCC3)c3ccc(C4(CCCCCCC4)c4ccc(C5(CCCCCCC5)c5ccc(C61CCCCCCC6)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	14.0646 ± 0.0004 Å
b	14.0646 ± 0.0004 Å
c	21.5443 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	4261.7 ± 0.4 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	3
Space group number	78
Hermann-Mauguin space group symbol	P 43
Hall space group symbol	P 4cw
Residual factor for all reflections	0.1234
Residual factor for significantly intense reflections	0.0801
Weighted residual factors for significantly intense reflections	0.1854
Weighted residual factors for all reflections included in the refinement	0.2124
Goodness-of-fit parameter for all reflections included in the refinement	1.082
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7111702.cif
180231	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.	7111702.cif
96741	2014-01-29	cif/ Adding structures of 7111698, 7111699, 7111700, 7111701, 7111702, 7111703, 7111704, 7111705 via cif-deposit CGI script.	7111702.cif