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Information card for entry 4310893
Preview
| Coordinates | 4310893.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C91 H70 B2 Cl4 Cu2 F8 N4 O4 P4 |
|---|---|
| Calculated formula | C91 H70 B2 Cl4 Cu2 F8 N4 O4 P4 |
| SMILES | [Cu]1([n]2c3cc(Cl)c(Cl)cc3[n]3[Cu]([n]4cccc5c6c(c2c3c45)[n]1ccc6)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].ClCCl.O.O.O.O |
| Title of publication | Structural Changes upon Reduction of Dipyrido[2,3-a:3',2'-c]phenazine Probed by Vibrational Spectroscopy, ab Initio Calculations, and Deuteration Studies |
| Authors of publication | Sarah L. Howell; Benjamin J. Matthewson; Matthew I. J. Polson; Anthony K. Burrell; Keith C. Gordon |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2004 |
| Journal volume | 43 |
| Pages of publication | 2876 - 2887 |
| a | 18.259 ± 0.0001 Å |
| b | 21.1833 ± 0.0003 Å |
| c | 23.296 ± 0.0003 Å |
| α | 90° |
| β | 97.226 ± 0.001° |
| γ | 90° |
| Cell volume | 8939 ± 0.18 Å3 |
| Cell temperature | 203 ± 2 K |
| Ambient diffraction temperature | 203 ± 2 K |
| Number of distinct elements | 9 |
| 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 | 0.0944 |
| Residual factor for significantly intense reflections | 0.0606 |
| Weighted residual factors for significantly intense reflections | 0.1705 |
| Weighted residual factors for all reflections included in the refinement | 0.1961 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179147 (current) | 2016-03-23 | cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/08. |
4310893.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4310893.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4310893.cif |
| 2385 | 2010-11-10 | ../uploads/cif-deposit/cod/cif Adding structures of 4310893 via cif-deposit CGI script. |
4310893.cif |
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