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Information card for entry 4081116
Preview
Coordinates | 4081116.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C45 H73 B10 N5 S Zr |
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Calculated formula | C45 H73 B10 N5 S Zr |
SMILES | [Zr]123(N(C(=S)[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)CCCC)([N](C3CCCCC3)=C(N1C1CCCCC1)c1ccccc1)[N](C1CCCCC1)=C(N2C1CCCCC1)c1ccccc1 |
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 | 13.597 ± 0.003 Å |
b | 18.556 ± 0.004 Å |
c | 23.349 ± 0.005 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 5891 ± 2 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 6 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.2028 |
Residual factor for significantly intense reflections | 0.0774 |
Weighted residual factors for significantly intense reflections | 0.1958 |
Weighted residual factors for all reflections included in the refinement | 0.2594 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.989 |
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/4081116.html
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Users of the data should acknowledge the original authors of the
structural data.