Information card for entry 1515998

Structure parameters

• Common name: [C34H37CoN5P2]2[BF4]
• Formula: C34 H37 B2 Co F8 N5 P2
• Calculated formula: C34 H37 B2 Co F8 N5 P2
• SMILES: c1ccccc1[P]12CN(c3ccccc3)C[P](c3ccccc3)(CN(c3ccccc3)C1)[Co]2([N]#CC)([N]#CC)[N]#CC.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: Hydrogen production using cobalt-based molecular catalysts containing a proton relay in the second coordination sphere
• Authors of publication: Jacobsen, George M.; Yang, Jenny Y.; Twamley, Brendan; Wilson, Aaron D.; Bullock, R. Morris; Rakowski DuBois, M.; DuBois, Daniel L.
• Journal of publication: Energy & Environmental Science
• Year of publication: 2008
• Journal volume: 1
• Journal issue: 1
• Pages of publication: 167
• a: 10.0584 ± 0.0004 Å
• b: 20.1715 ± 0.0007 Å
• c: 17.605 ± 0.0006 Å
• α: 90°
• β: 93.102 ± 0.001°
• γ: 90°
• Cell volume: 3566.7 ± 0.2 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 7
• 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: 0.0449
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.0899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No