Information card for entry 7035953

Structure parameters

• Formula: C40 H52 Cl2 Fe2 N8 O18
• Calculated formula: C40 H52 Cl2 Fe2 N8 O18
• SMILES: [Fe]12345Oc6c(cccc6)C=[N]5NC(=[O]3)CCC3=[O][Fe]567(Oc8ccccc8C=[N]6NC(=[O]5)CCC(=[O]2)N[N]4=Cc2ccccc2O1)Oc1c(cccc1)C=[N]7N3.Cl(=O)(=O)(=O)[O-].OC.OC.OC.OC.[Cl-].O.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: 10.7106 ± 0.0011 Å
• b: 12.6687 ± 0.0014 Å
• c: 19.429 ± 0.002 Å
• α: 81.79 ± 0.003°
• β: 83.552 ± 0.003°
• γ: 67.758 ± 0.003°
• Cell volume: 2410.3 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0693
• Residual factor for significantly intense reflections: 0.0693
• Weighted residual factors for significantly intense reflections: 0.2032
• Weighted residual factors for all reflections included in the refinement: 0.2032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1867
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No