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Information card for entry 7208099
Preview
Coordinates | 7208099.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C34 H24 Fe2 |
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Calculated formula | C34 H24 Fe2 |
SMILES | [c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)C#Cc1cccc2c(C#C[c]34[cH]5[cH]6[cH]7[cH]3[Fe]389%104567[cH]4[cH]3[cH]8[cH]9[cH]%104)cccc12 |
Title of publication | Probing CH-π(alkyne) interactions in a series of ethynylferrocenes |
Authors of publication | McAdam, C. John; Cameron, Scott A.; Hanton, Lyall R.; Manning, Anthony R.; Moratti, Stephen C.; Simpson, Jim |
Journal of publication | CrystEngComm |
Year of publication | 2012 |
Journal volume | 14 |
Journal issue | 13 |
Pages of publication | 4369 |
a | 6.0832 ± 0.0004 Å |
b | 10.8664 ± 0.0006 Å |
c | 18.1086 ± 0.001 Å |
α | 90° |
β | 99.668 ± 0.003° |
γ | 90° |
Cell volume | 1180.02 ± 0.12 Å3 |
Cell temperature | 89 ± 2 K |
Ambient diffraction temperature | 89 ± 2 K |
Number of distinct elements | 3 |
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 | 0.0308 |
Residual factor for significantly intense reflections | 0.0288 |
Weighted residual factors for significantly intense reflections | 0.0671 |
Weighted residual factors for all reflections included in the refinement | 0.0685 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7208099.html
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