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Information card for entry 7102749
Preview
Coordinates | 7102749.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C50 H42 B2 Fe2 N12 |
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Calculated formula | C50 H42 B2 Fe2 N12 |
SMILES | [BH3]C#[N][Fe]123([n]4ccccc4c4n1[n]1c(c4)c4[n](cccc4)[Fe]41([n]1ccccc1c1cc(c5[n]3cccc5)[n]2n41)([N]#C[BH3])[n]1ccc(cc1)c1ccccc1)[n]1ccc(c2ccccc2)cc1 |
Title of publication | Direct two-step spin-crossover through [HS-HS]...[LS-LS] at the plateau in dinuclear diiron(II) complex [{Fe(NCBH3)(4phpy)}2(mu-bpypz)2]. |
Authors of publication | Nakano, Keisaku; Kawata, Satoshi; Yoneda, Ko; Fuyuhiro, Akira; Yagi, Takashi; Nasu, Saburo; Morimoto, Syotaro; Kaizaki, Sumio |
Journal of publication | Chemical communications (Cambridge, England) |
Year of publication | 2004 |
Journal issue | 24 |
Pages of publication | 2892 - 2893 |
a | 9.4567 ± 0.0002 Å |
b | 10.7576 ± 0.0006 Å |
c | 13.1355 ± 0.0005 Å |
α | 92.519 ± 0.006° |
β | 108.793 ± 0.009° |
γ | 105.71 ± 0.005° |
Cell volume | 1205.11 ± 0.09 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0959 |
Residual factor for significantly intense reflections | 0.056 |
Weighted residual factors for significantly intense reflections | 0.1445 |
Weighted residual factors for all reflections included in the refinement | 0.1638 |
Goodness-of-fit parameter for all reflections included in the refinement | 1 |
Diffraction radiation wavelength | 0.71069 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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