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Information card for entry 7000121
Preview
Coordinates | 7000121.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C28 H44 Cl4 Mo2 N2 O5 S4 |
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Calculated formula | C28 H44 Cl4 Mo2 N2 O5 S4 |
SMILES | C(C)[N+](CC)(CC)CC.O=[Mo]1(O[Mo]2(=O)(=O)Sc3c(c(ccc3Cl)Cl)S2)(=O)Sc2c(c(ccc2Cl)Cl)S1.C(C)[N+](CC)(CC)CC |
Title of publication | A new series of molybdenum-(IV), -(V), and -(VI) dithiolate compounds as active site models of molybdoenzymes: preparation, crystal structures, spectroscopic/electrochemical properties and reactivity in oxygen atom transfer. |
Authors of publication | Sugimoto, Hideki; Tarumizu, Makoto; Tanaka, Koji; Miyake, Hiroyuki; Tsukube, Hiroshi |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2005 |
Journal issue | 21 |
Pages of publication | 3558 - 3565 |
a | 13.6909 ± 0.0008 Å |
b | 9.9329 ± 0.0005 Å |
c | 13.9284 ± 0.0008 Å |
α | 90° |
β | 95.652 ± 0.003° |
γ | 90° |
Cell volume | 1884.92 ± 0.18 Å3 |
Cell temperature | 123.1 K |
Number of distinct elements | 7 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for significantly intense reflections | 0.027 |
Weighted residual factors for all reflections included in the refinement | 0.072 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
Diffraction radiation wavelength | 0.7107 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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