Information card for entry 7028827

Structure parameters

• Formula: C126 H150 Cl2 Co2 N16 O8
• Calculated formula: C126 H150 Cl2 Co2 N16 O8
• SMILES: c12=C(c3[n]4c(=Cc5n6c(C=c7c(c(c8C=c(n1[Co]46([n]78)([n]1cn(cc1)C)[n]1cn(cc1)C)c(c2CC)CC)CC)CC)c(c5CC)CC)c(c3CC)CC)CCC1=c2c(c(c3C=c4c(c(c5=Cc6[n]7c(=Cc8n(c1c(c8CC)CC)[Co]7([n]23)(n45)([n]1cn(cc1)C)[n]1cn(cc1)C)c(c6CC)CC)CC)CC)CC)CC.[O-]Cl(=O)(=O)=O.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.[O-]Cl(=O)(=O)=O.c1ccccc1.c1ccccc1
• 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: 13.595 ± 0.005 Å
• b: 14.481 ± 0.005 Å
• c: 16.835 ± 0.006 Å
• α: 85.952 ± 0.007°
• β: 70.336 ± 0.007°
• γ: 70.463 ± 0.006°
• Cell volume: 2938 ± 1.8 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: 0.1076
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.1518
• Weighted residual factors for all reflections included in the refinement: 0.1809
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No