Information card for entry 4509652

Structure parameters

• Formula: C16 H24 N6 O6 S2
• Calculated formula: C16 H24 N6 O6 S2
• SMILES: c1(S(=O)(=O)[O-])ccc(CCc2ccc(cc2)S(=O)(=O)[O-])cc1.C(=[NH2+])(N)N.C(=[NH2+])(N)N
• Title of publication: Directed Organization of Dye Aggregates in Hydrogen-Bonded Host Frameworks
• Authors of publication: Soegiarto, Airon C.; Ward, Michael D.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2009
• Journal volume: 9
• Journal issue: 8
• Pages of publication: 3803
• a: 6.6862 ± 0.0007 Å
• b: 7.7976 ± 0.0008 Å
• c: 10.6689 ± 0.0012 Å
• α: 100.038 ± 0.004°
• β: 98.454 ± 0.004°
• γ: 106.649 ± 0.004°
• Cell volume: 513.2 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0342
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No