Information card for entry 4065228

Structure parameters

• Common name: ms74_0m
• Formula: C42 H40 Cu2 I2 N8 S2
• Calculated formula: C42 H40 Cu2 I2 N8 S2
• SMILES: C12N(Cc3ccccc3)C=CN1CN1C(N(Cc3ccccc3)C=C1)=[Cu]1(I)[S]=2[Cu]2(=C3N(CN4C(N(Cc5ccccc5)C=C4)=[S]12)C=CN3Cc1ccccc1)I
• Title of publication: New Mixed-Donor Bidentate Ligands Based on N-Heterocyclic Carbene and Thione Donors
• Authors of publication: Slivarichova, Miriam; Ahmad, Ruaa; Kuo, Yu-Ying; Nunn, Joshua; Haddow, Mairi F.; Othman, Hafiizah; Owen, Gareth R.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 17
• Pages of publication: 4779
• a: 9.6138 ± 0.0004 Å
• b: 10.0759 ± 0.0005 Å
• c: 11.2954 ± 0.0006 Å
• α: 106.642 ± 0.002°
• β: 94.523 ± 0.002°
• γ: 101.486 ± 0.002°
• Cell volume: 1016.52 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0255
• Residual factor for significantly intense reflections: 0.0216
• Weighted residual factors for significantly intense reflections: 0.051
• Weighted residual factors for all reflections included in the refinement: 0.0528
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No