Information card for entry 7028828

Structure parameters

• Formula: C100 H116 Cl20 Co2 N12
• Calculated formula: C100 H116 Cl20 Co2 N12
• SMILES: c12=C(c3[n]4[Co]56(n2c(=Cc2c(c(c(=Cc7n6c(c(c7CC)CC)C=c4c(c3CC)CC)[n]52)CC)CC)c(c1CC)CC)([n]1ccccc1)[n]1ccccc1)CCC1=c2c(c(c3C=c4c(c(c5=Cc6[n]7c(=Cc8n(c1c(c8CC)CC)[Co]7([n]23)(n45)([n]1ccccc1)[n]1ccccc1)c(c6CC)CC)CC)CC)CC)CC.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.[Cl-].[Cl-].C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Syn-anti conformational switching in an ethane-bridged Co(II)bisporphyrin induced by external stimuli: effects of inter-macrocyclic interactions, axial ligation and chemical and electrochemical oxidations.
• Authors of publication: Dey, Soumyajit; Rath, Sankar Prasad
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 5
• Pages of publication: 2301 - 2314
• a: 24.574 ± 0.004 Å
• b: 11.2196 ± 0.0015 Å
• c: 20.89 ± 0.003 Å
• α: 90°
• β: 110.473 ± 0.003°
• γ: 90°
• Cell volume: 5395.8 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0952
• Residual factor for significantly intense reflections: 0.0616
• Weighted residual factors for significantly intense reflections: 0.1466
• Weighted residual factors for all reflections included in the refinement: 0.1683
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No