Crystallography Open Database

Information card for entry 4110216

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Structure parameters

Common name	guanidinium sulfonate chlathrate
Formula	C14 H18 Br N3 O4 S
Calculated formula	C14 H18 Br N3 O4 S
SMILES	Brc1ccc(S(=O)(=O)[O-])cc1.[NH2+]=C(N)N.O(c1ccccc1)C
Title of publication	Architectural Diversity and Elastic Networks in Hydrogen-Bonded Host Frameworks: From Molecular Jaws to Cylinders
Authors of publication	Matthew J. Horner; K. Travis Holman; Michael D. Ward
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	14640 - 14660
a	7.7431 ± 0.0004 Å
b	11.2471 ± 0.0006 Å
c	19.8076 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	1724.99 ± 0.17 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0324
Residual factor for significantly intense reflections	0.0274
Weighted residual factors for significantly intense reflections	0.0665
Weighted residual factors for all reflections included in the refinement	0.0684
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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