Information card for entry 7029994

Structure parameters

• Formula: C50 H46 Cl6 N12 S4 Zn2
• Calculated formula: C50 H46 Cl6 N12 S4 Zn2
• SMILES: c1(ccccc1)NC1=N[N]2=C(C)c3cccc(c3)C(=[N]3N=C(S[Zn]43[N](=C(C)c3cccc(c3)C(=[N]3[Zn]2(S1)SC(=N3)Nc1ccccc1)C)N=C(Nc1ccccc1)S4)Nc1ccccc1)C.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Metal self-recognition: a pathway to control the formation of dihelicates and mesocates.
• Authors of publication: Martínez-Calvo, Miguel; Romero, María J; Pedrido, Rosa; González-Noya, Ana M; Zaragoza, Guillermo; Bermejo, Manuel R.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 43
• Pages of publication: 13395 - 13404
• a: 8.9266 ± 0.0002 Å
• b: 12.5924 ± 0.0003 Å
• c: 13.3789 ± 0.0003 Å
• α: 107.083 ± 0.001°
• β: 104.056 ± 0.001°
• γ: 99.236 ± 0.001°
• Cell volume: 1350.2 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1023
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.1287
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No