Information card for entry 4504722

Structure parameters

• Formula: C13 H16 N6 O3 S
• Calculated formula: C13 H16 N6 O3 S
• SMILES: S(=O)(=O)([O-])c1ccc(N=Nc2ccc(N)cc2)cc1.NC(=[NH2+])N
• Title of publication: Incorporation of Dyes into Hydrogen-Bond Networks: The Structures and Properties of Guanidinium Sulfonate Derivatives Containing Ethyl Orange and 4-Aminoazobenzene-4‘-sulfonate
• Authors of publication: Burke, Nichola J.; Burrows, Andrew D.; Mahon, Mary F.; Warren, John E.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2006
• Journal volume: 6
• Journal issue: 2
• Pages of publication: 546
• a: 7.6824 ± 0.0004 Å
• b: 39.8135 ± 0.0019 Å
• c: 10.5148 ± 0.0005 Å
• α: 90°
• β: 90.351 ± 0.001°
• γ: 90°
• Cell volume: 3216 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.05
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1129
• Weighted residual factors for all reflections included in the refinement: 0.1164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.6778 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No