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Information card for entry 4512002
Preview
Coordinates | 4512002.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C29 H33 N5 O5 |
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Calculated formula | C29 H33 N5 O5 |
SMILES | O=[N]1C(=N(=O)C(C1(C)C)(C)C)c1cc(c(C#Cc2ccc(cc2)C2=N(=O)C(C([N]2=O)(C)C)(C)C)cc1)C(=O)N |
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 | 10.1201 ± 0.0003 Å |
b | 9.7143 ± 0.0002 Å |
c | 14.6298 ± 0.0005 Å |
α | 90° |
β | 105.342 ± 0.0012° |
γ | 90° |
Cell volume | 1387 ± 0.07 Å3 |
Cell temperature | 120 K |
Ambient diffraction temperature | 120 K |
Number of distinct elements | 4 |
Space group number | 7 |
Hermann-Mauguin space group symbol | P 1 c 1 |
Hall space group symbol | P -2yc |
Residual factor for all reflections | 0.0782 |
Residual factor for significantly intense reflections | 0.0617 |
Weighted residual factors for all reflections | 1.0338 |
Weighted residual factors for significantly intense reflections | 0.0646 |
Weighted residual factors for all reflections included in the refinement | 0.0646 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.7509 |
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/4512002.html
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