Information card for entry 4350329

Structure parameters

• Formula: C38 H30 Mo Ni S4
• Calculated formula: C38 H30 Mo Ni S4
• SMILES: [Mo]12345678([Ni]9%10%11%12([S]1C(=C(S3)c1ccccc1)c1ccccc1)([S]4C(=C(S2)c1ccccc1)c1ccccc1)[cH]1[cH]9[cH]%10[cH]%11[cH]%121)[cH]1[cH]5[cH]6[cH]7[cH]81
• 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: 15.229 ± 0.004 Å
• b: 28.544 ± 0.006 Å
• c: 7.4346 ± 0.0018 Å
• α: 90°
• β: 92.086 ± 0.004°
• γ: 90°
• Cell volume: 3229.7 ± 1.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0643
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0743
• Weighted residual factors for all reflections included in the refinement: 0.0816
• Goodness-of-fit parameter for all reflections included in the refinement: 0.926
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No