Information card for entry 7039112

Structure parameters

• Formula: C57 H52 B2 N12 O9 Zn2
• Calculated formula: C57 H52 B2 N12 O9 Zn2
• SMILES: [B]12(O[N]3=Cc4cc(c5ccncc5)cc5C=[N]6O[B]7(O[N]8=Cc9cc(c%10ccncc%10)cc%10C=[N](O1)[Zn]13%11%12[N](O2)=Cc2cc(c3ccncc3)cc3c2[O]1[Zn]68([N](O7)=C3)([O]%11c9%10)[O]%12c45)c1ccncc1)c1ccncc1.C(C)[N+](CC)(CC)CC
• Title of publication: Surface functionalization of dinuclear clathrochelates via Pd-catalyzed cross-coupling reactions: facile synthesis of polypyridyl metalloligands.
• Authors of publication: Marmier, Mathieu; Cecot, Giacomo; Curchod, Basile F. E.; Pattison, Philip; Solari, Euro; Scopelliti, Rosario; Severin, Kay
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 20
• Pages of publication: 8422 - 8427
• a: 16.9652 ± 0.0002 Å
• b: 25.8649 ± 0.0002 Å
• c: 14.1059 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6189.71 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.0293
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.0819
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.69791 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No