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Information card for entry 4512001
Preview
Coordinates | 4512001.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C28 H30 Br2 N4 O4 |
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Calculated formula | C28 H30 Br2 N4 O4 |
SMILES | Brc1cc(C2=N(=O)C(C)(C)C([N]2=O)(C)C)ccc1C#Cc1ccc(cc1Br)C1=N(=O)C(C)(C)C([N]1=O)(C)C |
Title of publication | Crystal Engineering of Tolane Bridged Nitronyl Nitroxide Biradicals: Candidates for Quantum Magnets |
Authors of publication | Ravat, Prince; Borozdina, Yulia; Ito, Yoshikazu; Enkelmann, Volker; Baumgarten, Martin |
Journal of publication | Crystal Growth & Design |
Year of publication | 2014 |
Journal volume | 14 |
Journal issue | 11 |
Pages of publication | 5840 |
a | 10.9319 ± 0.0002 Å |
b | 11.3535 ± 0.0003 Å |
c | 11.1954 ± 0.0002 Å |
α | 90° |
β | 105.205 ± 0.0013° |
γ | 90° |
Cell volume | 1340.88 ± 0.05 Å3 |
Cell temperature | 120 K |
Ambient diffraction temperature | 120 K |
Number of distinct elements | 5 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0518 |
Residual factor for significantly intense reflections | 0.0443 |
Weighted residual factors for all reflections | 0.0536 |
Weighted residual factors for significantly intense reflections | 0.0531 |
Weighted residual factors for all reflections included in the refinement | 0.0531 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.0883 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4512001.html
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