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Information card for entry 4073038
Preview
| Coordinates | 4073038.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | C(Ph2P=N-(2,6-iPr-C6H3))Ca(THF).O=CPh2 |
|---|---|
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178619 (current) | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/30. |
4073038.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4073038.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4073038.cif |
| 46130 | 2012-03-21 | ../uploads/cif-deposit/cod/cif Adding structures of 4073038 via cif-deposit CGI script. |
4073038.cif |
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