Information card for entry 4085878

Structure parameters

• Formula: C70 H60 Fe2 O P4
• Calculated formula: C70 H60 Fe2 O P4
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[Fe]12345(C#Cc2ccc(C#C[Fe]34567([cH]8[cH]3[cH]4[cH]5[cH]68)[P](c3ccccc3)(c3ccccc3)CC[P]7(c3ccccc3)c3ccccc3)o2)[P](c2ccccc2)(c2ccccc2)CC[P]1(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: 9.6703 ± 0.0002 Å
• b: 25.2992 ± 0.0005 Å
• c: 22.635 ± 0.0005 Å
• α: 90°
• β: 94.25 ± 0.002°
• γ: 90°
• Cell volume: 5522.4 ± 0.2 ų
• Cell temperature: 105 ± 0.1 K
• Ambient diffraction temperature: 105 ± 0.1 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: 0.0541
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1247
• Weighted residual factors for all reflections included in the refinement: 0.1282
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No