Information card for entry 7720185

Structure parameters

• Formula: C8 H12.6 Br N4 O1.8
• Calculated formula: C8 H12.6 Br N4 O1.8
• Title of publication: Unveiling n → π* interactions: convergence of quantum crystallography and computational insights.
• Authors of publication: Polo, Alvaro; García-Orduña, Pilar; Echeverría, Jorge; Sanz Miguel, Pablo J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2026
• Journal volume: 55
• Journal issue: 7
• Pages of publication: 2825 - 2832
• a: 11.4461 ± 0.0005 Å
• b: 15.0792 ± 0.0007 Å
• c: 6.4594 ± 0.0003 Å
• α: 90°
• β: 103.232 ± 0.001°
• γ: 90°
• Cell volume: 1085.28 ± 0.09 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0143
• Residual factor for significantly intense reflections: 0.0143
• Weighted residual factors for significantly intense reflections: 0.0329
• Weighted residual factors for all reflections included in the refinement: 0.033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No