Information card for entry 7054047

Structure parameters

• Formula: C41 H60 Fe N4 O8
• Calculated formula: C41 H60 Fe N4 O8
• SMILES: C1(=C(C=[N]2c3c(cc(c(c3)OCCCCCCCC)OCCCCCCCC)[N]3=CC(=C(C)O[Fe]23([n]2ccc(cc2)N(C)C)O1)C(=O)OC)C(=O)OC)C
• 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: 11.9872 ± 0.0007 Å
• b: 12.538 ± 0.0008 Å
• c: 14.6613 ± 0.001 Å
• α: 95.394 ± 0.005°
• β: 102.327 ± 0.005°
• γ: 106.231 ± 0.005°
• Cell volume: 2039 ± 0.2 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 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: 0.1335
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.1177
• Weighted residual factors for all reflections included in the refinement: 0.138
• Goodness-of-fit parameter for all reflections included in the refinement: 0.877
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No