Information card for entry 4085879

Structure parameters

• Formula: C70 H60 Fe2 P4 S
• Calculated formula: C70 H60 Fe2 P4 S
• SMILES: c1(ccc(C#C[Fe]23456([cH]7[cH]2[cH]3[cH]4[cH]57)[P](c2ccccc2)(c2ccccc2)CC[P]6(c2ccccc2)c2ccccc2)s1)C#C[Fe]12345([cH]6[cH]1[cH]2[cH]3[cH]46)[P](c1ccccc1)(c1ccccc1)CC[P]5(c1ccccc1)c1ccccc1
• Title of publication: Five-Membered Heterocycles as Linking Units in Strongly Coupled Homobimetallic Group 8 Metal Half-Sandwich Complexes
• Authors of publication: Pfaff, Ulrike; Hildebrandt, Alexander; Korb, Marcus; Schaarschmidt, Dieter; Rosenkranz, Marco; Popov, Alexey; Lang, Heinrich
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 12
• Pages of publication: 2826
• a: 9.8267 ± 0.0002 Å
• b: 25.4997 ± 0.0005 Å
• c: 22.3763 ± 0.0006 Å
• α: 90°
• β: 92.369 ± 0.002°
• γ: 90°
• Cell volume: 5602.2 ± 0.2 ų
• Cell temperature: 107 ± 2 K
• Ambient diffraction temperature: 107 ± 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: 0.0912
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1217
• Weighted residual factors for all reflections included in the refinement: 0.1344
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No