Information card for entry 4116287

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 ų
• 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 Fobs: No