Information card for entry 7133653

Structure parameters

• Formula: C29 H22 N8 O6
• Calculated formula: C29 H22 N8 O6
• Title of publication: Fundamentally Intertwined: Anharmonic Intermolecular Interactions Dictate Both Thermal Expansion and Terahertz Lattice Dynamics in Molecular Crystals
• Authors of publication: Juneja, Navkiran Kaur; Hastings, Josephine L.; Stoll, William B.; Zarella, Salvatore; Sornberger, Parker; Brennessel, William W.; Catalano, Luca; Korter, Timothy Michael; Ruggiero, Michael T.
• Journal of publication: Chemical Communications
• Year of publication: 2024
• a: 13.9549 ± 0.0002 Å
• b: 12.3882 ± 0.0001 Å
• c: 16.6141 ± 0.0002 Å
• α: 90°
• β: 110.344 ± 0.001°
• γ: 90°
• Cell volume: 2693.02 ± 0.06 ų
• Cell temperature: 110.02 ± 0.1 K
• Ambient diffraction temperature: 110.02 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0515
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1376
• Weighted residual factors for all reflections included in the refinement: 0.1402
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No