Crystallography Open Database

Information card for entry 4508654

Preview

Coordinates	4508654.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H52 Co N6 O23 S8
Calculated formula	C60 H36 Co N6 O23 S8
Title of publication	Diverse Conformation and Extended Structure ofp-Sulfonatothiacalix[4]arene Manipulated by Guest Molecules
Authors of publication	Liu, Yu; Guo, Dong-Sheng; Zhang, Heng-Yi; Kang, Shu; Song, Hai-Bin
Journal of publication	Crystal Growth & Design
Year of publication	2006
Journal volume	6
Journal issue	6
Pages of publication	1399
a	19.576 ± 0.005 Å
b	21.306 ± 0.005 Å
c	29.998 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	12512 ± 5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1278
Residual factor for significantly intense reflections	0.0631
Weighted residual factors for significantly intense reflections	0.1408
Weighted residual factors for all reflections included in the refinement	0.1938
Goodness-of-fit parameter for all reflections included in the refinement	1.136
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
179622 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/86.	4508654.cif
96828	2014-01-29	cif/ Adding structures of 4508652, 4508653, 4508654 via cif-deposit CGI script.	4508654.cif