Information card for entry 7018538

Structure parameters

• Formula: C38 H40 N7 P S2 Zn
• Calculated formula: C38 H40 N7 P S2 Zn
• SMILES: [Zn]123(SC(Nc4ccccc4)=N[N]2=C(C(=[N]3N=C(S1)N(C)C)C)C)[n]1ccc(P(c2ccccc2)c2ccccc2)cc1.c1(ccccc1)C
• Title of publication: Bis-(thiosemicarbazonato) Zn(ii) complexes as building blocks for construction of supramolecular catalysts.
• Authors of publication: Bocokić, Vladica; Lutz, Martin; Spek, Anthony L.; Reek, Joost N. H.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 13
• Pages of publication: 3740 - 3750
• a: 12.9582 ± 0.0003 Å
• b: 13.0266 ± 0.0002 Å
• c: 13.1409 ± 0.0003 Å
• α: 115.989 ± 0.0008°
• β: 93.8687 ± 0.001°
• γ: 107.096 ± 0.0009°
• Cell volume: 1855.38 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0758
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1526
• Weighted residual factors for all reflections included in the refinement: 0.1615
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No