Information card for entry 7708016

Structure parameters

• Formula: C21 H20 N5 O3 Re
• Calculated formula: C21 H20 N5 O3 Re
• Title of publication: SPAAC iClick: progress towards a bioorthogonal reaction in-corporating metal ions.
• Authors of publication: Shen, Yu-Hsuan; Esper, Alec M.; Ghiviriga, Ion; Abboud, Khalil A.; Schanze, Kirk S.; Ehm, Christian; Veige, Adam S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 36
• Pages of publication: 12681 - 12691
• a: 10.099 ± 0.007 Å
• b: 10.839 ± 0.006 Å
• c: 11.962 ± 0.009 Å
• α: 77.24 ± 0.015°
• β: 72.021 ± 0.016°
• γ: 85.85 ± 0.02°
• Cell volume: 1214.7 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0328
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for significantly intense reflections: 0.0578
• Weighted residual factors for all reflections included in the refinement: 0.0607
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No