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Information card for entry 4305606
Preview
Coordinates | 4305606.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C30 H48 B2 Fe N16 O4 S12 |
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Calculated formula | C30 H48 B2 Fe N16 O4 S12 |
SMILES | C(N(C)C)=[O][Fe]([S]=C1N([BH](N2C(=S)SC(C)=N2)N2C(=S)SC(C)=N2)N=C(C)S1)([S]=C1N([BH](N2C(=S)SC(C)=N2)N2C(=S)SC(C)=N2)N=C(C)S1)([O]=CN(C)C)([O]=CN(C)C)[O]=CN(C)C |
Title of publication | A Second-Generation Janus Scorpionate Ligand: Controlling Coordination Modes in Iron(II) Complexes by Steric Modulation |
Authors of publication | Rosalice M. Silva; Chengeto Gwengo; Sergey V. Lindeman; Mark D. Smith; Gary J. Long; Fernande Grandjean; James R. Gardinier |
Journal of publication | Inorganic Chemistry |
Year of publication | 2008 |
Journal volume | 47 |
Pages of publication | 7233 - 7242 |
a | 8.7128 ± 0.0001 Å |
b | 11.5535 ± 0.0001 Å |
c | 12.9955 ± 0.0001 Å |
α | 84.981 ± 0.001° |
β | 81.012 ± 0.001° |
γ | 81.008 ± 0.001° |
Cell volume | 1273.56 ± 0.02 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 7 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0227 |
Residual factor for significantly intense reflections | 0.0226 |
Weighted residual factors for significantly intense reflections | 0.0585 |
Weighted residual factors for all reflections included in the refinement | 0.0586 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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