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Information card for entry 4073039
Preview
| Coordinates | 4073039.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | C(Ph2P=N-(2,6-iPr-C6H3))Ca + 2 Cy-N=C=O |
|---|---|
| Formula | C130 H160 Ca2 N8 O5 P4 |
| Calculated formula | C130 H160 Ca2 N8 O5 P4 |
| SMILES | C1(C2N(C3CCCCC3)C3[O]4[Ca]5([N](C6CCCCC6)=C6N(C7C(P(c8ccccc8)(c8ccccc8)=Nc8c(cccc8C(C)C)C(C)C)=P(c8ccccc8)(c8ccccc8)N(c8c(cccc8C(C)C)C(C)C)[Ca]4([N]=3C3CCCCC3)([O]=7)[O]56)C3CCCCC3)(N(c3c(cccc3C(C)C)C(C)C)P=1(c1ccccc1)c1ccccc1)([O]=2)[O]1CCCC1)P(c1ccccc1)(c1ccccc1)=Nc1c(cccc1C(C)C)C(C)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 | 33.0555 ± 0.0009 Å |
| b | 18.36 ± 0.0005 Å |
| c | 22.3436 ± 0.0006 Å |
| α | 90° |
| β | 101.466 ± 0.002° |
| γ | 90° |
| Cell volume | 13289.7 ± 0.6 Å3 |
| Cell temperature | 203 ± 2 K |
| Ambient diffraction temperature | 203 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0395 |
| Residual factor for significantly intense reflections | 0.0374 |
| Weighted residual factors for significantly intense reflections | 0.1041 |
| Weighted residual factors for all reflections included in the refinement | 0.1055 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.094 |
| 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. |
4073039.cif |
| 176810 | 2016-02-21 | cif/4 Fixing Z values and formulae |
4073039.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4073039.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4073039.cif |
| 46131 | 2012-03-21 | ../uploads/cif-deposit/cod/cif Adding structures of 4073039 via cif-deposit CGI script. |
4073039.cif |
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Users of the data should acknowledge the original authors of the
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