Crystallography Open Database

Information card for entry 1508266

Preview

Coordinates	1508266.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H80.8 N4 O32.4 S4
Calculated formula	C48 H56 N4 O32.4 S4
SMILES	S(=O)(=O)([O-])c1c2OCCOCCOCCOc3cc(OCCOCCOCCOc(c2)c(S(=O)(=O)[O-])c1)c(S(=O)(=O)[O-])cc3S(=O)(=O)[O-].[n+]1(ccc(cc1)c1cc[n+](cc1)C)C.[n+]1(ccc(cc1)c1cc[n+](cc1)C)C.O.O.O.O.O.O.O.O.O.O.O.O.O
Title of publication	Molecular Binding Behaviors between Tetrasulfonated Bis(m-phenylene)-26-crown-8 and Bispyridinium Guests in Aqueous Solution.
Authors of publication	Chen, Ling; Zhang, Ying-Ming; Liu, Yu
Journal of publication	The journal of physical chemistry. B
Year of publication	2012
Journal volume	116
Journal issue	31
Pages of publication	9500 - 9506
a	14.825 ± 0.002 Å
b	19.659 ± 0.003 Å
c	21.761 ± 0.004 Å
α	90°
β	95.97 ± 0.004°
γ	90°
Cell volume	6307.7 ± 1.7 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1467
Residual factor for significantly intense reflections	0.1186
Weighted residual factors for significantly intense reflections	0.3113
Weighted residual factors for all reflections included in the refinement	0.3352
Goodness-of-fit parameter for all reflections included in the refinement	1.095
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1508266.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1508266.cif
66253	2012-09-09	cif/ Adding structures of 1508266 via cif-deposit CGI script.	1508266.cif