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Information card for entry 4073038
Preview
Coordinates | 4073038.cif |
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Original paper (by DOI) | HTML |
Common name | C(Ph2P=N-(2,6-iPr-C6H3))Ca(THF).O=CPh2 |
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Formula | C80 H88 Ca N2 O2 P2 |
Calculated formula | C80 H88 Ca N2 O2 P2 |
SMILES | [Ca]12([N](=P(C2=P(N1c1c(cccc1C(C)C)C(C)C)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)c1c(cccc1C(C)C)C(C)C)([O]1CCCC1)[O]=C(c1ccccc1)c1ccccc1.c1ccc(cc1)C.c1cccc(c1)C |
Title of publication | Isolation of an Intermediate in the Catalytic Trimerization of Isocyanates by a Monomeric Calcium Carbene with Chelating Iminophosphorane Substituents |
Authors of publication | Orzechowski, Lars; Harder, Sjoerd |
Journal of publication | Organometallics |
Year of publication | 2007 |
Journal volume | 26 |
Journal issue | 9 |
Pages of publication | 2144 |
a | 12.8306 ± 0.0005 Å |
b | 25.8906 ± 0.0009 Å |
c | 22.1311 ± 0.0007 Å |
α | 90° |
β | 93.049 ± 0.002° |
γ | 90° |
Cell volume | 7341.4 ± 0.4 Å3 |
Cell temperature | 203 ± 2 K |
Ambient diffraction temperature | 203 ± 2 K |
Number of distinct elements | 6 |
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 | 0.0668 |
Residual factor for significantly intense reflections | 0.0527 |
Weighted residual factors for significantly intense reflections | 0.1372 |
Weighted residual factors for all reflections included in the refinement | 0.1444 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.101 |
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/4073038.html
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Users of the data should acknowledge the original authors of the
structural data.