Information card for entry 4132428

Structure parameters

• Formula: C61 H53 Cr2 Fe N21 O6
• Calculated formula: C61 H53 Cr2 Fe N21 O6
• SMILES: [Fe]1234([N]#C[Cr]5678(C#N)[n]9c(cccc9C(C)=[N]5N=C(c5ccccc5)O7)C(C)=[N]6N=C(c5ccccc5)O8)([n]5c(cccc5C(C)=[N]1NC(=[O]3)N)C(C)=[N]2NC(N)=[O]4)[N]#C[Cr]1234(C#N)[n]5c(cccc5C(C)=[N]1N=C(c1ccccc1)O3)C(C)=[N]2N=C(c1ccccc1)O4
• Title of publication: Cyano-Bridged Fe(II)-Cr(III) Single-Chain Magnet Based on Pentagonal Bipyramid Units: On the Added Value of Aligned Axial Anisotropy.
• Authors of publication: Pichon, Céline; Suaud, Nicolas; Duhayon, Carine; Guihéry, Nathalie; Sutter, Jean-Pascal
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 24
• Pages of publication: 7698 - 7704
• a: 17.9823 ± 0.0008 Å
• b: 23.0229 ± 0.001 Å
• c: 17.6605 ± 0.0008 Å
• α: 90°
• β: 93.5112 ± 0.0016°
• γ: 90°
• Cell volume: 7297.8 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• 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: 0.0408
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for all reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.0353
• Weighted residual factors for all reflections included in the refinement: 0.0345
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0632
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No