Information card for entry 7042892

Structure parameters

• Formula: C21 H21 B F4 N2 Ni
• Calculated formula: C21 H21 B F4 N2 Ni
• SMILES: [B](F)(F)(F)[F-].[cH]12[cH]3[cH]4[cH]5[Ni]6134([N](=C(C(C)=[N]6c1ccccc1)C)c1ccccc1)[cH]25
• Title of publication: Tuning the overpotential of electrocatalytically active cyclopentadienylnickel complexes containing 1,4-diaza-1,3-butadienes (DAB) for proton reduction.
• Authors of publication: Sondermann, Christina; Ringenberg, Mark R.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 16
• Pages of publication: 5143 - 5146
• a: 11.9844 ± 0.0008 Å
• b: 15.3276 ± 0.0011 Å
• c: 10.8448 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1992.1 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100.02 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0431
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.1099
• Weighted residual factors for all reflections included in the refinement: 0.129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0667
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No