Information card for entry 7029992

Structure parameters

• Formula: C28 H36 Co2 N12 S4
• Calculated formula: C28 H36 Co2 N12 S4
• SMILES: CNC1=N[N]2[Co]3([N](N=C(NC)S3)=C(C)c3cccc(C(C)=[N]4N=C(NC)S[Co]54[N](N=C(NC)S5)=C(c4cccc(C=2C)c4)C)c3)S1
• 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: 14.4792 ± 0.0013 Å
• b: 15.5345 ± 0.0014 Å
• c: 15.9289 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3582.8 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1303
• Residual factor for significantly intense reflections: 0.0759
• Weighted residual factors for significantly intense reflections: 0.176
• Weighted residual factors for all reflections included in the refinement: 0.1979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No