Information card for entry 7134731

Structure parameters

• Formula: C69 H102 B2 Cl2 N16
• Calculated formula: C69 H101.994 B2 Cl2 N16
• Title of publication: Development of electronically tuneable N-heterocyclic borates.
• Authors of publication: Huerfano, I. J.; Gorobets, Evgueni; Zhou, Wen; Piers, Warren E.; Van Humbeck, Jeffrey F.; Derksen, Darren J.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2025
• Journal volume: 61
• Journal issue: 57
• Pages of publication: 10610 - 10613
• a: 7.6519 ± 0.0002 Å
• b: 18.4389 ± 0.0004 Å
• c: 28.0176 ± 0.0007 Å
• α: 90°
• β: 95.393 ± 0.002°
• γ: 90°
• Cell volume: 3935.58 ± 0.17 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 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: 0.1131
• Residual factor for significantly intense reflections: 0.0846
• Weighted residual factors for significantly intense reflections: 0.2261
• Weighted residual factors for all reflections included in the refinement: 0.2568
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No