Information card for entry 4336959

Structure parameters

• Formula: C99 H33 Cl2 Co N P2
• Calculated formula: C99 H33 Cl2 Co N P2
• SMILES: [Co]12([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([N]#Cc1ccccc1)[C]13=[C]42c2c5c6c1c1c7c3c3c8c4c4c2c2c9c5c5c6c6c1c1c%10c7c7c3c3c8c8c4c4c2c2c9c9c5c5c6c1c1c6c%10c7c7c3c3c8c4c4c2c2c9c5c1c1c6c7c3c4c21.Clc1c(Cl)cccc1
• Title of publication: Mononuclear Coordination Complexes of Fullerene C60 with Zerovalent Cobalt Having S = 1/2 Spin State: Co(η2-C60)(L)(C6H5CN).(o-C6H4Cl2) (L = 1,2-bis(diphenylphosphino)ethane and 1,1'-bis(diphenylphosphino)ferrocene)
• Authors of publication: Dmitri V. Konarev; Salavat S. Khasanov; Sergey I. Troyanov; Yoshiaki Nakano; Ksenya A. Ustimenko; Akihiro Otsuka; Hideki Yamochi; Gunzi Saito; Rimma N. Lyubovskaya
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 13934 - 13940
• a: 15.7351 ± 0.0006 Å
• b: 16.0529 ± 0.0003 Å
• c: 25.512 ± 0.001 Å
• α: 90°
• β: 106.433 ± 0.005°
• γ: 90°
• Cell volume: 6180.9 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0507
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1267
• Weighted residual factors for all reflections included in the refinement: 0.1283
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.85507 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No