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Information card for entry 4001581
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Coordinates | 4001581.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | beta-phase BPBN |
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Chemical name | biphenyl-3,5-diyl bis(tert-butyl nitroxide) |
Formula | C20 H26 N2 O2 |
Calculated formula | C20 H26 N2 O2 |
SMILES | O=[N](C(C)(C)C)c1cc(cc(c1)[N](C(C)(C)C)=O)c1ccccc1 |
Title of publication | Bistable Polymorphs Showing Diamagnetic and Paramagnetic States of an Organic Crystalline Biradical Biphenyl-3,5-diyl Bis(tert-butylnitroxide) |
Authors of publication | Nishimaki, Hirokazu; Mashiyama, Shinichiro; Yasui, Masanori; Nogami, Takashi; Ishida, Takayuki |
Journal of publication | Chemistry of Materials |
Year of publication | 2006 |
Journal volume | 18 |
Journal issue | 16 |
Pages of publication | 3602 |
a | 29.272 ± 0.0019 Å |
b | 11.7396 ± 0.0007 Å |
c | 11.2259 ± 0.0007 Å |
α | 90° |
β | 110.548 ± 0.003° |
γ | 90° |
Cell volume | 3612.3 ± 0.4 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.0438 |
Residual factor for significantly intense reflections | 0.0358 |
Weighted residual factors for significantly intense reflections | 0.098 |
Weighted residual factors for all reflections included in the refinement | 0.1001 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
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The link is: https://www.crystallography.net/4001581.html
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