Information card for entry 7112843

Structure parameters

• Formula: C54 H54 N10 Ni2 O12
• Calculated formula: C54 H54 N10 Ni2 O12
• SMILES: COc1ccc(cc1)COC1=N[N]2=C(C)c3cccc4C(C)=[N]5N=C(O[Ni]6785[n]34[Ni]342([N](=C(C)c2cccc(C(C)=[N]7N=C(O8)OCc5ccc(cc5)OC)[n]632)N=C(OCc2ccc(cc2)OC)O4)O1)OCc1ccc(cc1)OC
• Title of publication: The coordination preferences of metal centres modulate superexchange coupling interactions in a metallo-supramolecular helical assembly.
• Authors of publication: Pedrido, Rosa; Vázquez López, Miguel; Sorace, Lorenzo; González-Noya, Ana M; Cwiklinska, Magdalena; Suárez-Gómez, Vanesa; Zaragoza, Guillermo; Bermejo, Manuel R.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 26
• Pages of publication: 4797 - 4799
• a: 14.798 ± 0.003 Å
• b: 14.821 ± 0.003 Å
• c: 15.663 ± 0.003 Å
• α: 106.501 ± 0.004°
• β: 115.704 ± 0.003°
• γ: 101.319 ± 0.004°
• Cell volume: 2757.5 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0667
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.1041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No