Crystallography Open Database

Information card for entry 7221927

7221926 << 7221927 >> 7221928

Preview

Coordinates	7221927.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H26 O9 S4
Calculated formula	C40 H24 O9 S4
SMILES	S1c2c(OC(=O)c3ccccc3)c(Sc3c(O)c(Sc4c(OC(=O)c5ccccc5)c(Sc5c(O)c1cc(c5)C=O)ccc4)cc(c3)C=O)ccc2.O
Title of publication	‘Honeycomb’ nanotube assembly based on thiacalix[4]arene derivatives by weak interactions
Authors of publication	Wang, Wei; Yang, Weiping; Guo, Rong; Gong, Shuling
Journal of publication	CrystEngComm
Year of publication	2015
Journal volume	17
Journal issue	40
Pages of publication	7663
a	25.766 ± 0.004 Å
b	25.766 ± 0.004 Å
c	29.978 ± 0.006 Å
α	90°
β	90°
γ	120°
Cell volume	17236 ± 5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.136
Residual factor for significantly intense reflections	0.0834
Weighted residual factors for significantly intense reflections	0.2569
Weighted residual factors for all reflections included in the refinement	0.2932
Goodness-of-fit parameter for all reflections included in the refinement	0.989
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
171094 (current)	2015-12-09	cif/ Updating files of 7221927, 7221928, 7221929, 7221930, 7221931, 7221932 Original log message: Adding full bibliography for 7221927--7221932.cif.	7221927.cif
153779	2015-08-29	cif/ Adding structures of 7221927, 7221928, 7221929, 7221930, 7221931, 7221932 via cif-deposit CGI script.	7221927.cif