Information card for entry 4350328

Structure parameters

• Formula: C70 H58 Mo2 Ni O S8
• Calculated formula: C70 H58 Mo2 Ni O S8
• SMILES: [Mo]123456(SC(=C(S1)c1ccccc1)c1ccccc1)([S]1[Ni]78([Mo]9%10%11%12%13%14([S]7C(=C(S9)c7ccccc7)c7ccccc7)([S]8C(=C(S%10)c7ccccc7)c7ccccc7)[cH]7[cH]%11[cH]%12[cH]%13[cH]%147)[S]2C(=C1c1ccccc1)c1ccccc1)[cH]1[cH]3[cH]4[cH]5[cH]61.C1CCCO1
• Title of publication: Heterometallic dithiolene complexes formed by stepwise displacement of cyclopentadienyl ligands from nickelocene with CpMo(S2C2Ph2)2.
• Authors of publication: Adams, Harry; Gardner, Hannah C.; McRoy, Richard A.; Morris, Michael J.; Motley, Jeffrey C.; Torker, Sebastian
• Journal of publication: Inorganic chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 26
• Pages of publication: 10967 - 10975
• a: 14.4954 ± 0.0008 Å
• b: 15.5339 ± 0.0009 Å
• c: 28.2119 ± 0.0017 Å
• α: 93.856 ± 0.001°
• β: 92.786 ± 0.001°
• γ: 104.451 ± 0.001°
• Cell volume: 6123.5 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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 all reflections: 0.0723
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.0937
• Goodness-of-fit parameter for all reflections included in the refinement: 0.922
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No