Information card for entry 4337909

Structure parameters

• Formula: C42 H42 Fe N12 O8 S2
• Calculated formula: C42 H42 Fe N12 O8 S2
• SMILES: c1ccn2[n]1[Fe]134([n]5cccn5C(n5ccc[n]15)n1ccc[n]41)[n]1n(ccc1)C2n1ccc[n]31.[O-]S(=O)(=O)c1cc2c(cc1)cccc2.OC.O=S(=O)([O-])c1ccc2ccccc2c1.OC
• Title of publication: Polynuclear Iron(II)-Aminotriazole Spincrossover Complexes (Polymers) In Solution.
• Authors of publication: Bräunlich, Irene; Sánchez-Ferrer, Antoni; Bauer, Matthias; Schepper, Rahel; Knüsel, Philippe; Dshemuchadse, Julia; Mezzenga, Raffaele; Caseri, Walter
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 7
• Pages of publication: 3546
• a: 9.38858 ± 0.00005 Å
• b: 10.62813 ± 0.00006 Å
• c: 11.51412 ± 0.00006 Å
• α: 72.9455 ± 0.0004°
• β: 75.4527 ± 0.0004°
• γ: 84.9335 ± 0.0004°
• Cell volume: 1063.05 ± 0.01 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0387
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.1133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No