Crystallography Open Database

Information card for entry 4116287

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Coordinates	4116287.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	guanidinium azobenzene-4,4'-disulfonate . 1,4-dibromobenzene
Formula	C20 H24 Br2 N8 O6 S2
Calculated formula	C20 H24 Br2 N8 O6 S2
SMILES	c1(ccc(cc1)/N=N/c1ccc(cc1)S(=O)(=O)[O-])S(=O)(=O)[O-].C(=[NH2+])(N)N.c1(Br)ccc(cc1)Br.C(=[NH2+])(N)N
Title of publication	Sterically Controlled Architectural Reversion in Hydrogen-Bonded Crystalline Clathrates
Authors of publication	Cara C. Evans; Lisa Sukarto; Michael D. Ward
Journal of publication	Journal of the American Chemical Society
Year of publication	1999
Journal volume	121
Pages of publication	320 - 325
a	6.1845 ± 0.0001 Å
b	7.2317 ± 0.0002 Å
c	15.5039 ± 0.0002 Å
α	94.232 ± 0.001°
β	99.868 ± 0.001°
γ	90.512 ± 0.001°
Cell volume	681.12 ± 0.02 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0818
Residual factor for significantly intense reflections	0.0643
Weighted residual factors for all reflections	0.1684
Weighted residual factors for significantly intense reflections	0.1593
Goodness-of-fit parameter for all reflections	1.091
Goodness-of-fit parameter for significantly intense reflections	1.171
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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