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Information card for entry 4086965
Preview
| Coordinates | 4086965.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C122 H74 B2 Ca2 F24 N12 |
|---|---|
| Calculated formula | C122 H74 B2 Ca2 F24 N12 |
| SMILES | [Ca]123([n]4n([BH](n5[n]1c(c1c5c(F)c(F)c(F)c1F)c1ccccc1)n1[n]2c(c2c1c(F)c(F)c(F)c2F)c1ccccc1)c1c(c4c2ccccc2)c(F)c(F)c(F)c1F)[C](#Cc1ccccc1)[Ca]12([n]4n([BH](n5[n]1c(c1c5c(F)c(F)c(F)c1F)c1ccccc1)n1[n]2c(c2c1c(F)c(F)c(F)c2F)c1ccccc1)c1c(c4c2ccccc2)c(F)c(F)c(F)c1F)[C]3#Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1 |
| Title of publication | Highly Fluorinated Tris(indazolyl)borate Hydrocarbyl Complexes of Calcium and Magnesium: Synthesis and Structural Studies |
| Authors of publication | Romero, Nuria; Dufrois, Quentin; Vendier, Laure; Dinoi, Chiara; Etienne, Michel |
| Journal of publication | Organometallics |
| Year of publication | 2017 |
| Journal volume | 36 |
| Journal issue | 3 |
| Pages of publication | 564 |
| a | 13.9485 ± 0.0009 Å |
| b | 16.9908 ± 0.0011 Å |
| c | 25.0551 ± 0.0016 Å |
| α | 84.846 ± 0.005° |
| β | 80.844 ± 0.005° |
| γ | 84.82 ± 0.005° |
| Cell volume | 5821.1 ± 0.7 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.2619 |
| Residual factor for significantly intense reflections | 0.0949 |
| Weighted residual factors for significantly intense reflections | 0.1967 |
| Weighted residual factors for all reflections included in the refinement | 0.268 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.818 |
| 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 |
|---|---|---|---|
| 193622 (current) | 2017-03-04 | cif/ Updating files of 4086965, 4086966, 4086967 Original log message: Adding full bibliography for 4086965--4086967.cif. |
4086965.cif |
| 191196 | 2017-02-02 | cif/ Adding structures of 4086965, 4086966, 4086967 via cif-deposit CGI script. |
4086965.cif |
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Users of the data should acknowledge the original authors of the
structural data.