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Information card for entry 7035761
Preview
Coordinates | 7035761.cif |
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Original paper (by DOI) | HTML |
Formula | C22 H18 Fe O4 |
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Calculated formula | C22 H18 Fe O4 |
SMILES | [c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)C#Cc1cc(ccc1C(=O)OC)C(=O)OC |
Title of publication | Ferrocene-isocoumarin conjugated molecules: synthesis, structural characterization, electronic properties, and DFT-TDDFT computational study. |
Authors of publication | Peng, Ye-Dong; Zhou, Lin-Sen; Chen, Li-Li; Ma, Lu; Zhao, Yue; Zhang, Wen-Wei; Zuo, Jing-Lin |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2015 |
Journal volume | 44 |
Journal issue | 32 |
Pages of publication | 14465 - 14474 |
a | 12.984 ± 0.005 Å |
b | 7.585 ± 0.003 Å |
c | 19.439 ± 0.007 Å |
α | 90° |
β | 109.046 ± 0.007° |
γ | 90° |
Cell volume | 1809.6 ± 1.2 Å3 |
Cell temperature | 291 ± 2 K |
Ambient diffraction temperature | 291 ± 2 K |
Number of distinct elements | 4 |
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 | 0.0651 |
Residual factor for significantly intense reflections | 0.0477 |
Weighted residual factors for significantly intense reflections | 0.0857 |
Weighted residual factors for all reflections included in the refinement | 0.0881 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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