Information card for entry 7027571

Structure parameters

• Chemical name: cis-tris-(3,3,3',3'-tetrabutyl-1,1'-terephthaloyl-bis(thiourea))platinum(II)'
• Formula: C82 H132 Cl6 N12 O9 Pt3 S6
• Calculated formula: C82 H120 Cl6 N12 O9 Pt3 S6
• SMILES: [Pt]123[S]=C(N=C(O3)c3ccc(C4=NC(=[S][Pt]5(O4)[S]=C(N=C(c4ccc(C6O[Pt]7([S]=C(N=6)N(CCCC)CCCC)[S]=C(N=C(c6ccc(C(=NC(=[S]2)N(CCCC)CCCC)O1)cc6)O7)N(CCCC)CCCC)cc4)O5)N(CCCC)CCCC)N(CCCC)CCCC)cc3)N(CCCC)CCCC.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(C)O.O.O
• Title of publication: Self-assembly of 2∶2 and 3∶3 metallamacrocyclic complexes of platinum(II) with symmetrical, bipodal N′,N′,N ‴N ‴-tetraalkyl-N,N ″-phenylenedicarbonylbis(thiourea)
• Authors of publication: Koch, Klaus R.; Bourne, Susan A.; Coetzee, Anita; Miller, Jörn
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1999
• Journal issue: 18
• Pages of publication: 3157
• a: 17.611 ± 0.001 Å
• b: 23.293 ± 0.002 Å
• c: 26.033 ± 0.001 Å
• α: 90°
• β: 94.261 ± 0.002°
• γ: 90°
• Cell volume: 10649.6 ± 1.2 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: 0.0934
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for significantly intense reflections: 0.1713
• Weighted residual factors for all reflections included in the refinement: 0.1972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No