Information card for entry 7024603

Structure parameters

• Formula: C47 H58 Br Cu N6 O4 P2 S2
• Calculated formula: C47 H58 Br Cu N6 O4 P2 S2
• SMILES: [Cu]12([S]=C(N[N]2=Cc2c([P]1(c1ccccc1)c1ccccc1)cccc2)NCC)[P](c1ccccc1/C=N/NC(=S)NCC)(c1ccccc1)c1ccccc1.OC.OC.OC.O.[Br-]
• Title of publication: A thiosemicarbazone ligand functionalized by a phosphine group: reactivity toward coinage metal ions.
• Authors of publication: Castiñeiras, Alfonso; Pedrido, Rosa
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 15
• Pages of publication: 3572 - 3584
• a: 12.9915 ± 0.0005 Å
• b: 13.4928 ± 0.0005 Å
• c: 14.8606 ± 0.0005 Å
• α: 95.934 ± 0.002°
• β: 108.64 ± 0.002°
• γ: 90.659 ± 0.002°
• Cell volume: 2452.33 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0563
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1135
• Weighted residual factors for all reflections included in the refinement: 0.1189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No