Crystallography Open Database

Information card for entry 4115503

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Structure parameters

Common name	bis(guanidinium)-1,4-benzenedisulfonate, naphthalene clathrate
Formula	C14 H16 N3 O3 S
Calculated formula	C14 H16 N3 O3 S
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	13.36 ± 0.001 Å
b	12.6471 ± 0.001 Å
c	18.1682 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	3069.8 ± 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	0.055
Residual factor for significantly intense reflections	0.0326
Weighted residual factors for significantly intense reflections	0.0795
Weighted residual factors for all reflections included in the refinement	0.0851
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4115503.cif
178926	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.	4115503.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115503.cif
69058	2012-12-02	cif/ Adding structures of 4115503 via cif-deposit CGI script.	4115503.cif