Crystallography Open Database

Information card for entry 4115509

Preview

Coordinates	4115509.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	bis(guanidinium)-4,4'-biphenyldisulfonate, perylene clathrate
Formula	C54 H44 N6 O6 S2
Calculated formula	C54 H44 N6 O6 S2
SMILES	c1(ccc(cc1)c1ccc(cc1)S(=O)(=O)[O-])S(=O)(=O)[O-].C(=[NH2+])(N)N.c1ccc2c3c(ccc2)c2cccc4cccc(c13)c24.C(=[NH2+])(N)N.c1ccc2cccc3c4cccc5cccc(c1c23)c45
Title of publication	The Generality of Architectural Isomerism in Designer Inclusion Frameworks
Authors of publication	K. Travis Holman; Stephen M. Martin; Daniel P. Parker; Michael D. Ward
Journal of publication	Journal of the American Chemical Society
Year of publication	2001
Journal volume	123
Pages of publication	4421 - 4431
a	13.6864 ± 0.0007 Å
b	12.4544 ± 0.0007 Å
c	26.4727 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	4512.4 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
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	0.0773
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.1054
Weighted residual factors for all reflections included in the refinement	0.1155
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
178926 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/55.	4115509.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115509.cif
69064	2012-12-02	cif/ Adding structures of 4115509 via cif-deposit CGI script.	4115509.cif