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Information card for entry 7041646
Preview
Coordinates | 7041646.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C38 H45 Mo2 N9 O7 |
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Calculated formula | C38 H45 Mo2 N9 O7 |
SMILES | C(#[O])[Mo]12(C#[O])(C#[O])[C]3(=C(NC4=[C]53[Mo](C#[O])(C#[O])(C#[O])([n]3n(C4)c(C)cc3C)[n]3n(C5)c(C)cc3C)Cn3c(C)cc([n]13)C)Cn1[n]2c(cc1C)C.O1CCCC1 |
Title of publication | The pyrrole ring η(2)-hapticity bridged binuclear tricarbonyl Mo(0) and W(0) complexes: catalysis of regioselective hydroamination reactions and DFT calculations. |
Authors of publication | Jha, Vikesh Kumar; Mani, Ganesan; Davuluri, Yogeswara Rao; Anoop, Anakuthil |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2017 |
Journal volume | 46 |
Journal issue | 6 |
Pages of publication | 1840 - 1847 |
a | 14.506 ± 0.002 Å |
b | 14.76 ± 0.002 Å |
c | 20.139 ± 0.003 Å |
α | 90° |
β | 98.609 ± 0.004° |
γ | 90° |
Cell volume | 4263.3 ± 1 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.0308 |
Residual factor for significantly intense reflections | 0.0259 |
Weighted residual factors for significantly intense reflections | 0.0638 |
Weighted residual factors for all reflections included in the refinement | 0.0659 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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