Information card for entry 7000930

Structure parameters

• Formula: C35 H26 Cl2 N2 S2
• Calculated formula: C35 H26 Cl2 N2 S2
• SMILES: C(=N\c1ccc(cc1)c1cccs1)(\C(=N/c1ccc(cc1)c1cccs1)c1ccccc1)c1ccccc1.C(Cl)Cl
• Title of publication: Facile syntheses of thiophene-substituted 1,4-diazabutadiene (α-diimine) ligands and their conversion to phosphenium triiodide salts
• Authors of publication: Powell, Adam B.; Brown, Jaclyn R.; Vasudevan, Kalyan V.; Cowley, Alan H.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 14
• Pages of publication: 2521 - 2527
• a: 9.5726 ± 0.0019 Å
• b: 10.449 ± 0.002 Å
• c: 15.535 ± 0.003 Å
• α: 100.09 ± 0.03°
• β: 103.56 ± 0.03°
• γ: 95.64 ± 0.03°
• Cell volume: 1471.3 ± 0.6 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.175
• Residual factor for significantly intense reflections: 0.0709
• Weighted residual factors for significantly intense reflections: 0.1326
• Weighted residual factors for all reflections included in the refinement: 0.1649
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No