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Information card for entry 7202485
Preview
Coordinates | 7202485.cif |
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Original paper (by DOI) | HTML |
Formula | C26 H12 Br4 Fe O2 S12 |
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Calculated formula | C26 H12 Br4 Fe O2 S12 |
SMILES | Br[Fe](Br)(Br)[Br-].S1c2ccccc2SC1=C1SC(C(=O)S1)=C1SC=CS1.S1c2ccccc2SC1=C1SC(=O)C(S1)=C1SC=CS1 |
Title of publication | Metal?semiconductor structural phase transitions and antiferromagnetic orderings in (Benzo-TTFVO)2?MX4 (M = Fe, Ga; X = Cl, Br) salts |
Authors of publication | Hiraoka, Takashi; Fujiwara, Hideki; Sugimoto, Toyonari; Nakazumi, Hiroyuki; Noguchi, Satoru; Kuribayashi, Akihiro; Ishida, Takekazu; Yokogawa, Keiichi; Murata, Keizo; Mori, Takehiko; Aruga-Katori, Hiroko; Kimura, Shojiro; Hagiwara, Masayuki |
Journal of publication | Journal of Materials Chemistry |
Year of publication | 2007 |
Journal volume | 17 |
Journal issue | 17 |
Pages of publication | 1664 |
a | 13 ± 0.02 Å |
b | 6.908 ± 0.008 Å |
c | 20.11 ± 0.03 Å |
α | 99.86 ± 0.05° |
β | 105.13 ± 0.03° |
γ | 89.97 ± 0.06° |
Cell volume | 1716 ± 4 Å3 |
Cell temperature | 90 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for significantly intense reflections | 0.048 |
Weighted residual factors for all reflections included in the refinement | 0.061 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
Diffraction radiation wavelength | 0.7107 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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