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Information card for entry 4081112
Preview
Coordinates | 4081112.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C37 H65 B10 N5 Zr |
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Calculated formula | C37 H65 B10 N5 Zr |
SMILES | [Zr]123(N=C([C]4567[C]89%103[BH]3%116[BH]6%127[BH]7%134[BH]45%10[BH]5%10%13[BH]%13%127[BH]7%116[BH]683[BH]945[BH]%10%1376)c3ccccc3)([N](C3CCCCC3)=C(N1C1CCCCC1)C)[N](C1CCCCC1)=C(N2C1CCCCC1)C |
Title of publication | Synthesis of Neutral Group 4 Metal‒Carboryne Complexes and Their Reactivity toward Unsaturated Molecules |
Authors of publication | Ren, Shikuo; Qiu, Zaozao; Xie, Zuowei |
Journal of publication | Organometallics |
Year of publication | 2013 |
Journal volume | 32 |
Journal issue | 15 |
Pages of publication | 4292 |
a | 17.135 ± 0.002 Å |
b | 13.9697 ± 0.0019 Å |
c | 18.013 ± 0.002 Å |
α | 90° |
β | 97.642 ± 0.002° |
γ | 90° |
Cell volume | 4273.5 ± 0.9 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
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 | 0.0833 |
Residual factor for significantly intense reflections | 0.0496 |
Weighted residual factors for significantly intense reflections | 0.1162 |
Weighted residual factors for all reflections included in the refinement | 0.1353 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
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/4081112.html
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Users of the data should acknowledge the original authors of the
structural data.