Information card for entry 4503273

Structure parameters

• Common name: 2.(CHBr3)2
• Chemical name: caffeine-succinic acid-bromoform 4/1/2
• Formula: C38 H48 Br6 N16 O12
• Calculated formula: C38 H48 Br6 N16 O12
• Title of publication: Guest-Directed Assembly of Caffeine and Succinic Acid into Topologically Different Heteromolecular Host Networks upon Grinding
• Authors of publication: Friščić, Tomislav; Trask, Andrew V.; Motherwell, W. D. S.; Jones, W.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2008
• Journal volume: 8
• Journal issue: 5
• Pages of publication: 1605
• a: 12.0064 ± 0.0004 Å
• b: 33.4489 ± 0.0008 Å
• c: 6.549 ± 0.0002 Å
• α: 90°
• β: 104.951 ± 0.001°
• γ: 90°
• Cell volume: 2541.05 ± 0.13 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1359
• Residual factor for significantly intense reflections: 0.1233
• Weighted residual factors for significantly intense reflections: 0.3147
• Weighted residual factors for all reflections included in the refinement: 0.3218
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No