Information card for entry 4311221

Structure parameters

• Formula: C66 H69 Cr Fe3 N15 O6
• Calculated formula: C66 H69 Cr Fe3 N15 O6
• SMILES: C(#N)[Cr](C#N)(C#N)(C#[N][Fe]1234[N](CCC[NH]1CCC[N]2=Cc1c(cccc1)O3)=Cc1c(cccc1)O4)(C#[N][Fe]1234[N](CCC[NH]1CCC[N]2=Cc1c(cccc1)O3)=Cc1c(cccc1)O4)C#[N][Fe]1234[N](CCC[NH]1CCC[N]2=Cc1c(cccc1)O3)=Cc1c(cccc1)O4
• Title of publication: Spin Crossover in a Tetranuclear Cr(III)-Fe(III)3 Complex
• Authors of publication: Radovan Herchel; Roman Boča; Milan Gembický; Jozef Kožísek; Franz Renz
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 4103 - 4105
• a: 13.792 ± 0.005 Å
• b: 17.771 ± 0.005 Å
• c: 17.835 ± 0.005 Å
• α: 102.365 ± 0.005°
• β: 106.392 ± 0.005°
• γ: 106.125 ± 0.005°
• Cell volume: 3820 ± 2 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 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: 0.1736
• Residual factor for significantly intense reflections: 0.1425
• Weighted residual factors for significantly intense reflections: 0.3958
• Weighted residual factors for all reflections included in the refinement: 0.4274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.904
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No