Information card for entry 2200646

Structure parameters

• Common name: 1,3-bis(8-chlorotheophyllin-7-yl)propane
• Chemical name: 1,3-bis(8-chlorotheophyllin-7-yl)propane
• Formula: C17 H18 Cl2 N8 O4
• Calculated formula: C17 H18 Cl2 N8 O4
• Title of publication: 1,3-Bis(8-chlorotheophyllin-7-yl)propane: a molecule with no intramolecular stacking
• Authors of publication: Maulik, Prakas R.; Avasthi, Kamlakar; Sarkhel, Sanjay; Sharon, Ashoke; Rawat, Diwan S.; Bal, Chandralata
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 12
• Pages of publication: o1163 - o1165
• a: 19.929 ± 0.001 Å
• b: 4.3417 ± 0.0002 Å
• c: 22.788 ± 0.002 Å
• α: 90°
• β: 91.4 ± 0.01°
• γ: 90°
• Cell volume: 1971.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No