Information card for entry 4342968

Structure parameters

• Formula: C18 H16 I3 Mo S8
• Calculated formula: C18 H16 I3 Mo S8
• SMILES: [Mo]123456789(SC%10SC(SC=%10S1)=C1SC(=C(S1)SC)SC)([cH]1[cH]2[cH]3[cH]4[cH]51)[cH]1[cH]6[cH]7[cH]8[cH]91.I[I-]I
• Title of publication: Interplay between Organic-Organometallic Electrophores within Bis(cyclopentadienyl)Molybdenum Dithiolene Tetrathiafulvalene Complexes.
• Authors of publication: Bellec, Nathalie; Vacher, Antoine; Barrière, Frédéric; Xu, Zijun; Roisnel, Thierry; Lorcy, Dominique
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 10
• Pages of publication: 5013 - 5020
• a: 7.5957 ± 0.0005 Å
• b: 13.3631 ± 0.001 Å
• c: 14.3454 ± 0.0011 Å
• α: 68.822 ± 0.002°
• β: 75.656 ± 0.002°
• γ: 87.366 ± 0.002°
• Cell volume: 1313.89 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.059
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0824
• Weighted residual factors for all reflections included in the refinement: 0.0936
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No