Information card for entry 4126494

Structure parameters

• Formula: C39 H63 As5 Zr2
• Calculated formula: C39 H63 As5 Zr2
• SMILES: [Zr]12345678([As]9[Zr]%10%11%12%13%14%15%16%17([As]1[As]14[As]2[As]391)([cH]1[c]%13([cH]%16[cH]%11[c]%171C(C)(C)C)C(C)(C)C)[c]1([cH]%12[c]%10([cH]%15[cH]%141)C(C)(C)C)C(C)(C)C)[cH]1[cH]7[c]6([cH]5[c]81C(C)(C)C)C(C)(C)C
• Title of publication: Transfer Reagent for Bonding Isomers of Iron Complexes.
• Authors of publication: Schmidt, Monika; Seitz, Andreas E.; Eckhardt, Maria; Balázs, Gábor; Peresypkina, Eugenia V.; Virovets, Alexander V.; Riedlberger, Felix; Bodensteiner, Michael; Zolnhofer, Eva M.; Meyer, Karsten; Scheer, Manfred
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 10.4713 ± 0.0001 Å
• b: 18.766 ± 0.0002 Å
• c: 21.9729 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4317.77 ± 0.07 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0221
• Residual factor for significantly intense reflections: 0.0204
• Weighted residual factors for significantly intense reflections: 0.0462
• Weighted residual factors for all reflections included in the refinement: 0.0466
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No