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Information card for entry 1518251
Preview
| Coordinates | 1518251.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Complex 6 |
|---|---|
| Formula | C61 H60 B Cl0 F20 N4 Nb |
| Calculated formula | C61 H60 B F20 N4 Nb |
| SMILES | CC1=CC(C)=[N](c2c(cccc2C(C)C)C(C)C)[Nb](N1c1c(cccc1C(C)C)C(C)C)(NC(C)(C)C)=NC(C)(C)C.c1(c(c(c(c(c1F)F)F)F)F)[B-](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F |
| Title of publication | Electron localization in a mixed-valence diniobium benzene complex |
| Authors of publication | Gianetti, Thomas L.; Nocton, Grégory; Minasian, Stefan G.; Kaltsoyannis, Nikolas; Kilcoyne, A. L. David; Kozimor, Stosh A.; Shuh, David K.; Tyliszczak, Tolek; Bergman, Robert G.; Arnold, John |
| Journal of publication | Chem. Sci. |
| Year of publication | 2015 |
| Journal volume | 6 |
| Journal issue | 2 |
| Pages of publication | 993 |
| a | 15.2666 ± 0.0006 Å |
| b | 16.9177 ± 0.0006 Å |
| c | 25.577 ± 0.001 Å |
| α | 90° |
| β | 97.658 ± 0.002° |
| γ | 90° |
| Cell volume | 6547 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 n 1 |
| Hall space group symbol | P -2yac |
| Residual factor for all reflections | 0.0569 |
| Residual factor for significantly intense reflections | 0.0428 |
| Weighted residual factors for significantly intense reflections | 0.093 |
| Weighted residual factors for all reflections included in the refinement | 0.1007 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.984 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 209529 (current) | 2018-08-10 | cif/1/ Removing duplicate rows from the ATOM_TYPE loop in entries 1506319, 1516324, 1518249, 1518250, 1518251, 1518795, 1542433, 1548645. |
1518251.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1518251.cif |
| 130952 | 2015-02-04 | cif/ Updating files of 1518248, 1518249, 1518250, 1518251 Original log message: Adding full bibliography for 1518248--1518251.cif. |
1518251.cif |
| 127036 | 2014-11-12 | cif/ Adding structures of 1518248, 1518249, 1518250, 1518251 via cif-deposit CGI script. |
1518251.cif |
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Users of the data should acknowledge the original authors of the
structural data.