Information card for entry 4312265

Structure parameters

• Formula: C30 H31 Cl2 N2 P2 S Tc
• Calculated formula: C30 H31 Cl2 N2 P2 S Tc
• SMILES: [Tc]12(Cl)(Cl)([S](CC[P]1(c1ccccc1)c1ccccc1)CC[P]2(c1ccccc1)c1ccccc1)#N.C(#N)C
• Title of publication: The Crucial Role of the Diphosphine Heteroatom X in the Stereochemistry and Stabilization of the Substitution-Inert [M(N)(PXP)]2+ Metal Fragments (M = Tc, Re; PXP = Diphosphine Ligand)
• Authors of publication: Francesco Tisato; Fiorenzo Refosco; Marina Porchia; Cristina Bolzati; Giuliano Bandoli; Alessandro Dolmella; Adriano Duatti; Alessandra Boschi; Christian M. Jung; Hans-Juergen Pietzsch; Werner Kraus
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 8617 - 8625
• a: 12.161 ± 0.002 Å
• b: 10.814 ± 0.002 Å
• c: 24.676 ± 0.005 Å
• α: 90°
• β: 101.93 ± 0.03°
• γ: 90°
• Cell volume: 3175 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.0637
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1138
• Weighted residual factors for all reflections included in the refinement: 0.1272
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No