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Information card for entry 2016034
Preview
Coordinates | 2016034.cif |
---|---|
Structure factors | 2016034.hkl |
Original IUCr paper | HTML |
Chemical name | (η^5^-Cyclopentadienyl)(3-hydroxy-3-methylbut-1-ynyl- κC^1^)(triphenylphosphine-κP)nickel(II) |
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Formula | C28 H27 Ni O P |
Calculated formula | C28 H27 Ni O P |
SMILES | [Ni]1234(C#CC(O)(C)C)([cH]5[cH]1[cH]2[cH]3[cH]45)[P](c1ccccc1)(c1ccccc1)c1ccccc1 |
Title of publication | (η^5^-Cyclopentadienyl)(3-hydroxy-3-methylbut-1-ynyl-κ<i>C</i>^1^)(triphenylphosphine-κ<i>P</i>)nickel(II): novel O—H···π bonding in an organometallic molecule |
Authors of publication | McAdam, C. John; Robinson, Brian H.; Simpson, Jim |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2007 |
Journal volume | 63 |
Journal issue | 7 |
Pages of publication | m338 - m340 |
a | 8.9097 ± 0.0008 Å |
b | 11.0904 ± 0.0008 Å |
c | 12.7489 ± 0.0014 Å |
α | 100.643 ± 0.005° |
β | 109.694 ± 0.004° |
γ | 94.49 ± 0.003° |
Cell volume | 1152.13 ± 0.19 Å3 |
Cell temperature | 85 ± 2 K |
Ambient diffraction temperature | 85 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.073 |
Residual factor for significantly intense reflections | 0.0601 |
Weighted residual factors for significantly intense reflections | 0.1691 |
Weighted residual factors for all reflections included in the refinement | 0.1855 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2016034.html
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Users of the data should acknowledge the original authors of the
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