Information card for entry 4120935

Structure parameters

• Formula: C43 H31 Cl Co2 F12 N10 P2
• Calculated formula: C43 H31 Cl Co2 F12 N10 P2
• SMILES: c1cccc2c3cccc4[n]3[Co]35([n]12)([n]1c4cccc1)[n]1ccccc1c1n3[n]2c(c1)c1[n](cccc1)[Co]132([Cl]5)[n]2ccccc2c2cccc([n]12)c1[n]3cccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Protonation Equilibrium and Hydrogen Production by a Dinuclear Cobalt-Hydride Complex Reduced by Cobaltocene with Trifluoroacetic Acid
• Authors of publication: Sukanta Mandal; Shinya Shikano; Yusuke Yamada; Yong-Min Lee; Wonwoo Nam; Antoni Llobet; Shunichi Fukuzumi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 15294 - 15297
• a: 21.1248 ± 0.0002 Å
• b: 18.6833 ± 0.0002 Å
• c: 12.3421 ± 0.0001 Å
• α: 90°
• β: 113.109 ± 0.001°
• γ: 90°
• Cell volume: 4480.33 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0471
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.123
• Goodness-of-fit parameter for all reflections included in the refinement: 0.925
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No