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Information card for entry 7203783
Preview
Coordinates | 7203783.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C15 H15 Cl12 Fe2 N3 |
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Calculated formula | C15 H15 Cl12 Fe2 N3 |
SMILES | [Fe](Cl)(Cl)(Cl)[Cl-].[Fe](Cl)(Cl)(Cl)[Cl-].[Cl-].[nH+]1ccc(Cl)cc1.[nH+]1ccc(Cl)cc1.[nH+]1ccc(Cl)cc1 |
Title of publication | Halometallate and halide ions: nucleophiles in competition for hydrogen bond and halogen bond formation in halopyridinium salts of mixed halide‒halometallate anions |
Authors of publication | Zordan, Fiorenzo; Purver, Stephen L.; Adams, Harry; Brammer, Lee |
Journal of publication | CrystEngComm |
Year of publication | 2005 |
Journal volume | 7 |
Journal issue | 57 |
Pages of publication | 350 |
a | 14.5518 ± 0.0011 Å |
b | 13.7363 ± 0.001 Å |
c | 14.6547 ± 0.001 Å |
α | 90° |
β | 92.389 ± 0.001° |
γ | 90° |
Cell volume | 2926.8 ± 0.4 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0426 |
Residual factor for significantly intense reflections | 0.0324 |
Weighted residual factors for significantly intense reflections | 0.0843 |
Weighted residual factors for all reflections included in the refinement | 0.089 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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