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Information card for entry 1549135
Preview
| Coordinates | 1549135.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C55 H62 N2 P2 |
|---|---|
| Calculated formula | C55 H62 N2 P2 |
| SMILES | P(=Pc1c(c2c(cc(cc2C)C)C)cccc1c1c(cc(cc1C)C)C)(c1c(c2c(cc(cc2C)C)C)cccc1c1c(cc(cc1C)C)C)=C1N(C)C(=C(N1C)C)C |
| Title of publication | Reactivity enhancement of a diphosphene by reversible N-heterocyclic carbene coordination. |
| Authors of publication | Dhara, Debabrata; Kalita, Pankaj; Mondal, Subhadip; Narayanan, Ramakirushnan Suriya; Mote, Kaustubh R.; Huch, Volker; Zimmer, Michael; Yildiz, Cem B.; Scheschkewitz, David; Chandrasekhar, Vadapalli; Jana, Anukul |
| Journal of publication | Chemical science |
| Year of publication | 2018 |
| Journal volume | 9 |
| Journal issue | 18 |
| Pages of publication | 4235 - 4243 |
| a | 10.9502 ± 0.0008 Å |
| b | 20.9614 ± 0.0014 Å |
| c | 20.7528 ± 0.0017 Å |
| α | 90° |
| β | 97.766 ± 0.006° |
| γ | 90° |
| Cell volume | 4719.7 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1814 |
| Residual factor for significantly intense reflections | 0.1016 |
| Weighted residual factors for significantly intense reflections | 0.2418 |
| Weighted residual factors for all reflections included in the refinement | 0.3141 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1549135.cif |
| 228820 | 2019-11-17 | cif/ Updating files of 1549135, 1549136, 1549137, 1549138, 1549139 Original log message: Adding full bibliography for 1549135--1549139.cif. |
1549135.cif |
| 207134 | 2018-03-28 | cif/ Adding structures of 1549135, 1549136, 1549137, 1549138, 1549139 via cif-deposit CGI script. |
1549135.cif |
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Users of the data should acknowledge the original authors of the
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