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Information card for entry 7213474
Preview
Coordinates | 7213474.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C40 H38 B Fe N O2 |
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Calculated formula | C40 H38 B Fe N O2 |
SMILES | [Fe]12345678([c]9(B%10OC(C(O%10)(c%10ccccc%10)c%10ccccc%10)(c%10ccccc%10)c%10ccccc%10)[cH]1[cH]2[cH]3[c]49[C@H](C)N(C)C)[cH]1[cH]5[cH]6[cH]7[cH]81 |
Title of publication | Crystal structures of 2-(N,N-dimethylaminoalkyl)ferroceneboronic acids and their diol derivatives. The quest for a B‒N intramolecular bond in the solid state |
Authors of publication | Norrild, Jens Chr.; Søtofte, Inger |
Journal of publication | Journal of the Chemical Society, Perkin Transactions 2 |
Year of publication | 2001 |
Journal issue | 5 |
Pages of publication | 727 |
a | 9.866 ± 0.002 Å |
b | 13.168 ± 0.003 Å |
c | 11.968 ± 0.002 Å |
α | 90° |
β | 92.55 ± 0.03° |
γ | 90° |
Cell volume | 1553.3 ± 0.5 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 6 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0356 |
Residual factor for significantly intense reflections | 0.031 |
Weighted residual factors for all reflections | 0.0728 |
Weighted residual factors for significantly intense reflections | 0.0707 |
Goodness-of-fit parameter for all reflections | 1.036 |
Goodness-of-fit parameter for significantly intense reflections | 1.048 |
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/7213474.html
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