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Information card for entry 7133654
Preview
Coordinates | 7133654.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C29 H22 N8 O6 |
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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 | 14.0295 ± 0.0001 Å |
b | 12.3839 ± 0.0001 Å |
c | 16.6344 ± 0.0002 Å |
α | 90° |
β | 109.943 ± 0.001° |
γ | 90° |
Cell volume | 2716.75 ± 0.05 Å3 |
Cell temperature | 170 ± 0.1 K |
Ambient diffraction temperature | 170 ± 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 | 0.045 |
Residual factor for significantly intense reflections | 0.0423 |
Weighted residual factors for significantly intense reflections | 0.121 |
Weighted residual factors for all reflections included in the refinement | 0.1234 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7133654.html
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