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Information card for entry 2014682
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Coordinates | 2014682.cif |
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Original IUCr paper | HTML |
Formula | C18 H16 Br N2 O5 Re |
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Calculated formula | C18 H16 Br N2 O5 Re |
SMILES | [Re]1(Br)([n]2ccccc2CN2C(=[O]1)c1c(C2)cccc1)(C#[O])(C#[O])C#[O].OC |
Title of publication | <i>fac</i>-Bromotricarbonyl[2-(2-pyridylmethyl)-2,3-dihydro-1<i>H</i>-isoindol-1-one]rhenium(I) methanol solvate |
Authors of publication | Wei, Lihui; Zubieta, Jon |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2005 |
Journal volume | 61 |
Journal issue | 2 |
Pages of publication | m95 - m97 |
a | 7.3195 ± 0.0007 Å |
b | 15.5186 ± 0.0014 Å |
c | 16.424 ± 0.0015 Å |
α | 90° |
β | 94.182 ± 0.002° |
γ | 90° |
Cell volume | 1860.6 ± 0.3 Å3 |
Cell temperature | 90 ± 2 K |
Ambient diffraction temperature | 90 ± 2 K |
Number of distinct elements | 6 |
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 | 0.0348 |
Residual factor for significantly intense reflections | 0.0281 |
Weighted residual factors for significantly intense reflections | 0.0606 |
Weighted residual factors for all reflections included in the refinement | 0.0634 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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