Information card for entry 4326602

Structure parameters

• Common name: (SCN)Cr2FeCl(DPA)4*1Et2O
• Formula: C45 H42 Cl Cr2 Fe N13 O S
• Calculated formula: C45 H42 Cl Cr2 Fe N13 O S
• SMILES: [Fe]1234([Cr]5678[Cr]([n]9ccccc9N5c5[n]1cccc5)([n]1ccccc1N6c1[n]2cccc1)([n]1ccccc1N7c1[n]3cccc1)([n]1ccccc1N8c1[n]4cccc1)N=C=S)Cl.CCOCC
• Title of publication: Remote Effects of Axial Ligand Substitution in Heterometallic Cr\τbCr...M Chains
• Authors of publication: Michael Nippe; Yevgeniya Turov; John F. Berry
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 10592 - 10599
• a: 16.3144 ± 0.0005 Å
• b: 16.1054 ± 0.0005 Å
• c: 17.582 ± 0.0005 Å
• α: 90°
• β: 103.998 ± 0.002°
• γ: 90°
• Cell volume: 4482.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.0541
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1414
• Weighted residual factors for all reflections included in the refinement: 0.1422
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No