Information card for entry 4509641

Structure parameters

• Formula: C44 H58 N8 O10 S2
• Calculated formula: C44 H58 N8 O10 S2
• SMILES: C(=[NH2+])(N)N.c1(ccc(cc1)CCc1ccc(cc1)S(=O)(=O)[O-])S(=O)(=O)[O-].c1c(N(CC)CC)ccc2c1oc(=O)cc2C.C(=[NH2+])(N)N.c1c(N(CC)CC)ccc2c1oc(=O)cc2C
• 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: 7.5933 ± 0.0008 Å
• b: 32.042 ± 0.004 Å
• c: 9.7843 ± 0.0011 Å
• α: 90°
• β: 91.672 ± 0.002°
• γ: 90°
• Cell volume: 2379.6 ± 0.5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0578
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.0995
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No