Information card for entry 4509655

Structure parameters

• Formula: C42 H54 N10 O10 S2
• Calculated formula: C42 H54 N10 O10 S2
• SMILES: C(=[NH2+])(N)N.C(=[NH2+])(N)N.c1(ccc(cc1)N=Nc1ccc(cc1)S(=O)(=O)[O-])S(=O)(=O)[O-].c1c(ccc2c1oc(=O)cc2C)N(CC)CC.c1c(ccc2c1oc(=O)cc2C)N(CC)CC
• 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: 7.4073 ± 0.0005 Å
• b: 26.7956 ± 0.0017 Å
• c: 12.3008 ± 0.0007 Å
• α: 90°
• β: 106.83 ± 0.001°
• γ: 90°
• Cell volume: 2336.9 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0605
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.1104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No