Crystallography Open Database

Information card for entry 7115031

Preview

Structure parameters

Formula	C48 H40 N4 O16 S4
Calculated formula	C48 H40 N4 O16 S4
SMILES	c1(c2cc(cc1Cc1c(c(cc(c1)S(=O)(=O)[O-])Cc1c(c(cc(c1)S(=O)(=O)[O-])Cc1c(c(cc(c1)S(=O)(=O)[O-])C2)O)O)O)S(=O)(=O)[O-])O.c1c[nH+]ccc1c1cc[nH+]cc1.c1c[nH+]ccc1c1cc[nH+]cc1
Title of publication	Non-covalent interactions exert extraordinary influence over conformation and properties of a well-known supramolecular building block
Authors of publication	Barbour, Leonard J.; Atwood, Jerry L.
Journal of publication	Chemical Communications
Year of publication	2001
Journal issue	19
Pages of publication	2020
a	11.8339 ± 0.0009 Å
b	11.8339 ± 0.0009 Å
c	14.9028 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	2087 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	114
Hermann-Mauguin space group symbol	P -4 21 c
Hall space group symbol	P -4 2n
Residual factor for all reflections	0.048
Residual factor for significantly intense reflections	0.0437
Weighted residual factors for significantly intense reflections	0.1128
Weighted residual factors for all reflections included in the refinement	0.1153
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7115031.cif
180264	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/50.	7115031.cif
118492	2014-06-30	cif/ Adding structures of 7115031 via cif-deposit CGI script.	7115031.cif