Information card for entry 2016856

Structure parameters

• Chemical name: [2-(2-{Bis[2-(1H-imidazol-2- ylmethyleneamino)ethyl]amino}ethyliminomethyl)imidazolido]cobalt(III) bis(tetrafluoridoborate) monohydrate
• Formula: C18 H25 B2 Co F8 N10 O
• Calculated formula: C18 H25 B2 Co F8 N10 O
• SMILES: [Co]12345[n]6cc[nH]c6C=[N]1CCN(CC[N]3=Cc1n2ccn1)CC[N]5=Cc1[n]4cc[nH]1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].O
• Title of publication: [2-(2-{Bis[2-(1<i>H</i>-imidazol-2-ylmethyleneamino)ethyl]amino}ethyliminomethyl)imidazolido]cobalt(III) bis(tetrafluoridoborate) monohydrate
• Authors of publication: Atria, Ana María; Corsini, Gino; Talamilla, Arlyn; Garland, Maria Teresa; Baggio, Ricardo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: m387 - m389
• a: 9.1704 ± 0.0009 Å
• b: 18.2328 ± 0.0019 Å
• c: 15.3594 ± 0.0015 Å
• α: 90°
• β: 93.843 ± 0.002°
• γ: 90°
• Cell volume: 2562.3 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1175
• Residual factor for significantly intense reflections: 0.0662
• Weighted residual factors for significantly intense reflections: 0.1654
• Weighted residual factors for all reflections included in the refinement: 0.1942
• Goodness-of-fit parameter for all reflections included in the refinement: 0.926
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes