Information card for entry 7042012

Structure parameters

• Formula: C37 H46.5 Br N2 O0.75
• Calculated formula: C37 H46.5 Br N2 O0.75
• Title of publication: Eight-membered-ring diaminocarbenes bearing naphthalene moiety in the backbone: DFT studies, synthesis of amidinium salts, generation of free carbene, metal complexes, and solvent-free copper catalyzed azide-alkyne cycloaddition (CuAAC) reaction.
• Authors of publication: Chesnokov, Gleb A.; Topchiy, Maxim A.; Dzhevakov, Pavel B.; Gribanov, Pavel S.; Tukov, Aleksandr A.; Khrustalev, Victor N.; Asachenko, Andrey F.; Nechaev, Mikhail S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 13
• Pages of publication: 4331 - 4345
• a: 11.1858 ± 0.0004 Å
• b: 19.243 ± 0.0007 Å
• c: 15.5488 ± 0.0006 Å
• α: 90°
• β: 102.702 ± 0.001°
• γ: 90°
• Cell volume: 3264.9 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0849
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.1228
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No