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Information card for entry 4067489
Preview
Coordinates | 4067489.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C14 H17 Br Mo N2 O2 |
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Calculated formula | C14 H17 Br Mo N2 O2 |
SMILES | [Mo]1234(Br)(=C5N(C=CN5C)CCC)([cH]5[cH]1[cH]2[cH]3[cH]45)(C#[O])C#[O] |
Title of publication | Cyclopentadienyl Molybdenum(II/VI) N-Heterocyclic Carbene Complexes: Synthesis, Structure, and Reactivity under Oxidative Conditions |
Authors of publication | Li, Shenyu; Kee, Choon Wee; Huang, Kuo-Wei; Hor, T. S. Andy; Zhao, Jin |
Journal of publication | Organometallics |
Year of publication | 2010 |
Journal volume | 29 |
Journal issue | 8 |
Pages of publication | 1924 |
a | 12.2315 ± 0.0008 Å |
b | 15.0658 ± 0.0009 Å |
c | 8.4076 ± 0.0005 Å |
α | 90° |
β | 100.563 ± 0.001° |
γ | 90° |
Cell volume | 1523.08 ± 0.16 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 6 |
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 | 0.023 |
Residual factor for significantly intense reflections | 0.0216 |
Weighted residual factors for significantly intense reflections | 0.0575 |
Weighted residual factors for all reflections included in the refinement | 0.0581 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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