Information card for entry 7054050

Structure parameters

• Common name: [Fe12i(C8)(dmap)]
• Formula: C41 H60 Fe N4 O8
• Calculated formula: C41 H60 Fe N4 O8
• SMILES: [Fe]123(OC(=C(C=[N]2c2cc(OCCCCCCCC)c(OCCCCCCCC)cc2[N]3=CC(=C(O1)C)C(=O)OC)C(=O)OC)C)[n]1ccc(N(C)C)cc1
• Title of publication: Amphiphilic iron(ii) complexes with short alkyl chains ‒ crystal packing and spin transition properties
• Authors of publication: Schlamp, Stephan; Dankhoff, Katja; Weber, Birgit
• Journal of publication: New Journal of Chemistry
• Year of publication: 2014
• Journal volume: 38
• Journal issue: 5
• Pages of publication: 1965
• a: 19.8161 ± 0.0009 Å
• b: 8.2415 ± 0.0004 Å
• c: 25.5905 ± 0.0011 Å
• α: 90°
• β: 98.224 ± 0.003°
• γ: 90°
• Cell volume: 4136.3 ± 0.3 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1147
• Residual factor for significantly intense reflections: 0.1008
• Weighted residual factors for significantly intense reflections: 0.2535
• Weighted residual factors for all reflections included in the refinement: 0.2606
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No