Information card for entry 7042013

Structure parameters

• Formula: C37 H44 Br Cu N2
• Calculated formula: C37 H44 Br Cu N2
• SMILES: Br[Cu]=C1N(Cc2cccc3cccc(CN1c1c(cccc1C(C)C)C(C)C)c23)c1c(cccc1C(C)C)C(C)C
• 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: 11.0973 ± 0.0011 Å
• b: 19.2875 ± 0.0019 Å
• c: 16.1494 ± 0.0016 Å
• α: 90°
• β: 102.137 ± 0.002°
• γ: 90°
• Cell volume: 3379.3 ± 0.6 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: 0.1345
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1416
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No