Information card for entry 4503268

Structure parameters

• Formula: C26 H16 N6 O4 S2
• Calculated formula: C26 H16 N6 O4 S2
• SMILES: Cc1cc(c(Nc2c(cc(cc2)C#Cc2cc(c(Nc3c(cc(C)s3)C#N)cc2)N(=O)=O)N(=O)=O)s1)C#N
• Title of publication: Investigation of a Privileged Polymorphic Motif: a Dimeric ROY Derivative.
• Authors of publication: Lutker, Katie M.; Tolstyka, Zachary P.; Matzger, Adam J.
• Journal of publication: Crystal growth & design
• Year of publication: 2008
• Journal volume: 8
• Journal issue: 1
• Pages of publication: 136 - 139
• a: 15.327 ± 0.002 Å
• b: 5.8949 ± 0.0009 Å
• c: 26.692 ± 0.004 Å
• α: 90°
• β: 92.763 ± 0.004°
• γ: 90°
• Cell volume: 2408.8 ± 0.6 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0771
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.1032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No