Information card for entry 7035954

Structure parameters

• Formula: C36 H36 B2 F8 Fe2 N8 O10
• Calculated formula: C36 H32 B2 F8 Fe2 N8 O10
• SMILES: [B](F)(F)(F)[F-].N1[N]2=Cc3ccccc3O[Fe]3452[N](NC(=[O]4)CCC2N[N]4[Fe]67([N](NC(=[O]7)CCC1=[O]3)=Cc1c(O6)cccc1)(Oc1ccccc1C=4)O2)=Cc1c(O5)cccc1.O.[B](F)(F)(F)[F-].O
• Title of publication: A family of Fe(3+) based double-stranded helicates showing a magnetocaloric effect, and Rhodamine B dye and DNA binding activities.
• Authors of publication: Adhikary, Amit; Jena, Himanshu Sekhar; Konar, Sanjit
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 35
• Pages of publication: 15531 - 15543
• a: 12.28 ± 0.004 Å
• b: 11.817 ± 0.004 Å
• c: 15.788 ± 0.005 Å
• α: 90°
• β: 108.274 ± 0.008°
• γ: 90°
• Cell volume: 2175.5 ± 1.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• 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: 0.0935
• Residual factor for significantly intense reflections: 0.0794
• Weighted residual factors for significantly intense reflections: 0.2064
• Weighted residual factors for all reflections included in the refinement: 0.2136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.162
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No