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Information card for entry 7203701
Preview
Coordinates | 7203701.cif |
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Original paper (by DOI) | HTML |
Common name | N,N,N',N'-tetrakis(2-hydroxyethyl)-1,1'-ferrocenedicarboxamide |
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Chemical name | N,N,N',N'-tetrakis(2-hydroxyethyl)-1,1'-ferrocenedicarboxamide |
Formula | C20 H28 Fe N2 O6 |
Calculated formula | C20 H28 Fe N2 O6 |
SMILES | N(C(=O)[c]12[cH]3[Fe]4567891([c]1([cH]4[cH]6[cH]8[cH]91)C(=O)N(CCO)CCO)[cH]2[cH]5[cH]37)(CCO)CCO |
Title of publication | Preparation and hydrogen bonding in ferrocenecarboxamides substituted with 2-hydroxyethyl groups at the amide nitrogen atoms |
Authors of publication | Petr Štěpnička; Ivana Císařová |
Journal of publication | CrystEngComm |
Year of publication | 2005 |
Journal volume | 7 |
Journal issue | 4 |
Pages of publication | 37 |
a | 21.35 ± 0.0003 Å |
b | 7.75 ± 0.0004 Å |
c | 15.596 ± 0.0005 Å |
α | 90° |
β | 130.317 ± 0.002° |
γ | 90° |
Cell volume | 1967.61 ± 0.14 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 5 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.0553 |
Residual factor for significantly intense reflections | 0.0365 |
Weighted residual factors for significantly intense reflections | 0.0718 |
Weighted residual factors for all reflections included in the refinement | 0.0785 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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