Crystallography Open Database

Information card for entry 7052210

Preview

Coordinates	7052210.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H76 Na2 O50 S12
Calculated formula	C36 H18 Na2 O46.5 S12
SMILES	c1(cc2c(c(c1)Sc1cc(S(=O)(=O)[O-])cc(Sc3cc(S([O-])(=O)=O)cc(Sc4cc(cc(Sc5cc(S(=O)(=O)[O-])cc(Sc6cc(S([O-])(=O)=O)cc(S2)c6O)c5O)c4O)S(=O)([O-])=O)c3O)c1O)O)S(=O)([O-])=O.O.O.O.O.O.O.O.O.[OH2][Na]1([OH2])([OH2])([OH2])[OH2][Na]([OH2])([OH2])([OH2])([OH2])[OH2]1.O.O.O.O.O
Title of publication	Supramolecular assembly based on p-sulfonatothiacalix[6]arene with sodium and water molecules
Authors of publication	Yamada, Manabu; Kondo, Yoshihiko; Akimoto, Kazuhiko; Kabuto, Chizuko; Hamada, Fumio
Journal of publication	New Journal of Chemistry
Year of publication	2007
Journal volume	31
Journal issue	11
Pages of publication	1874
a	27.766 ± 0.0014 Å
b	11.5247 ± 0.0006 Å
c	21.2342 ± 0.001 Å
α	90°
β	94.895 ± 0.002°
γ	90°
Cell volume	6770.1 ± 0.6 Å³
Cell temperature	163.1 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for significantly intense reflections	0.1034
Weighted residual factors for all reflections included in the refinement	0.2714
Goodness-of-fit parameter for all reflections included in the refinement	1.128
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7052210.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7052210.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7052210.cif
1188	2010-06-06	cif/{1,7}/ Adding CIFs from Miguel-Quiros-2010_05, New-J-Chem-2007, Org-Biomol-Chem-2007 and RSC-2007 data extraction directories.	7052210.cif