Information card for entry 1540399

Structure parameters

• Formula: C32 H30 B3 Cl6 Co F4 N12 P6
• Calculated formula: C32 H30 B3 Cl6 Co F4 N12 P6
• SMILES: [Co]1234([n]5n(cpc5)[B](n5cpc[n]15)(n1cpc[n]21)c1ccccc1)[n]1n(cpc1)[B](n1cpc[n]31)(n1cpc[n]41)c1ccccc1.ClC(Cl)Cl.ClC(Cl)Cl.[B](F)(F)(F)[F-].c1ccccc1
• Title of publication: The first scorpionate ligand based on diazaphosphole.
• Authors of publication: Mlateček, Martin; Dostál, Libor; Růžičková, Zdeňka; Honzíček, Jan; Holubová, Jana; Erben, Milan
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 46
• Pages of publication: 20242 - 20253
• a: 11.2374 ± 0.0005 Å
• b: 17.1902 ± 0.0003 Å
• c: 24.3814 ± 0.0006 Å
• α: 90°
• β: 97.463 ± 0.005°
• γ: 90°
• Cell volume: 4669.9 ± 0.3 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 8
• 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: 0.108
• Residual factor for significantly intense reflections: 0.0866
• Weighted residual factors for significantly intense reflections: 0.2217
• Weighted residual factors for all reflections included in the refinement: 0.2439
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No