Information card for entry 7717788

Structure parameters

• Formula: C62 H63 B Cu F4 N5 O P2
• Calculated formula: C62 H63 B Cu F4 N5 O P2
• Title of publication: Identification of novel triazolylquinoxaline-based metal complexes supported by experimental and virtual screenings.
• Authors of publication: Holzhauer, Laura; Shekhovtsev, Vitalii; Bruschi, Cecilia; Gunther, Mathis; Fuhr, Olaf; Hodapp, Patrick; Bizzarri, Claudia; Wenzel, Wolfgang; Jung, Nicole; Bräse, Stefan
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2025
• Journal volume: 54
• Journal issue: 8
• Pages of publication: 3287 - 3295
• a: 12.1631 ± 0.0005 Å
• b: 14.7155 ± 0.0005 Å
• c: 16.7678 ± 0.0006 Å
• α: 77.662 ± 0.003°
• β: 78.968 ± 0.003°
• γ: 78.15 ± 0.003°
• Cell volume: 2835.06 ± 0.19 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0875
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1257
• Weighted residual factors for all reflections included in the refinement: 0.1386
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34143 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No