Crystallography Open Database

Information card for entry 4504848

Preview

Coordinates	4504848.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H74 N4 Na O25.5 S8
Calculated formula	C72 H65 N4 Na O25.5 S8
SMILES	[n+]1(ccc(cc1)c1cc[n+](cc1)Cc1ccccc1)Cc1ccccc1.[n+]1(ccc(cc1)c1cc[n+](cc1)Cc1ccccc1)Cc1ccccc1.[O-]S(=O)(=O)c1cc2Sc3cc(cc(Sc4cc(cc(c4O)Sc4cc(S(=O)(=O)[O-])cc(Sc(c1)c2O)c4O)S(=O)(=O)[O-])c3[O-])S(=O)(=O)[O-].[Na]([OH2])([OH2])([OH2])([OH2])[OH2].O.O.O.O.O
Title of publication	Layered Assembly Formed by Benzyl Viologen andp-Sulfonatothiacalix[4]arene and Their Complexation Thermodynamics
Authors of publication	Liu, Yu; Wang, Hao; Zhang, Heng-Yi; Wang, Li-Hua
Journal of publication	Crystal Growth & Design
Year of publication	2005
Journal volume	5
Journal issue	1
Pages of publication	231
a	15.099 ± 0.004 Å
b	35.962 ± 0.01 Å
c	14.662 ± 0.004 Å
α	90°
β	102.29 ± 0.005°
γ	90°
Cell volume	7779 ± 4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1602
Residual factor for significantly intense reflections	0.0809
Weighted residual factors for significantly intense reflections	0.171
Weighted residual factors for all reflections included in the refinement	0.2094
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4504848.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4504848.cif
50012	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 4504848 via cif-deposit CGI script.	4504848.cif