Information card for entry 7028825

Structure parameters

• Formula: C90 H122 Co2 N8 O4
• Calculated formula: C90 H122 Co2 N8 O4
• SMILES: c12C=c3c(c(c4=Cc5[n]6[Co]7([n]1c(=C(c1n7c(C=c6c(c5CC)CC)c(c1CC)CC)CCC1=c5c(c(c6=Cc7c(c(c8=Cc9n%10c(c(c9CC)CC)C=c9[n](c1c(c9CC)CC)[Co]%10(n56)([n]78)[O]1CCCC1)CC)CC)CC)CC)c(c2CC)CC)(n34)[O]1CCCC1)CC)CC.C1CCCO1.C1CCCO1
• 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: 11.9193 ± 0.0012 Å
• b: 12.4194 ± 0.0013 Å
• c: 14.3773 ± 0.0015 Å
• α: 88.565 ± 0.002°
• β: 66.974 ± 0.002°
• γ: 83.038 ± 0.002°
• Cell volume: 1943.7 ± 0.3 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: 0.0609
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.132
• Weighted residual factors for all reflections included in the refinement: 0.1415
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No