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Information card for entry 7204675
Preview
Coordinates | 7204675.cif |
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Original paper (by DOI) | HTML |
Formula | C14 H18 Fe O2 |
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Calculated formula | C14 H18 Fe O2 |
SMILES | [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)CCC(O)CO)[cH]1[cH]5[cH]6[cH]7[cH]81 |
Title of publication | Unusual ladder-like supramolecular arrangement by cooperative effect of bifurcated O‒HO hydrogen bonding in crystals of racemic 4-ferrocenylbutan-1,2-diol |
Authors of publication | Michael Schmittel; Mukul Lal; Marc Schlosser; Hans-Jörg Deiseroth |
Journal of publication | CrystEngComm |
Year of publication | 2003 |
Journal volume | 5 |
Journal issue | 50 |
Pages of publication | 294 - 299 |
a | 15.2583 ± 0.001 Å |
b | 9.7626 ± 0.0008 Å |
c | 8.294 ± 0.0005 Å |
α | 90° |
β | 97.46 ± 0.008° |
γ | 90° |
Cell volume | 1225.02 ± 0.15 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 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 | 0.0354 |
Residual factor for significantly intense reflections | 0.027 |
Weighted residual factors for significantly intense reflections | 0.0674 |
Weighted residual factors for all reflections included in the refinement | 0.0697 |
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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