Information card for entry 7715937

Structure parameters

• Formula: C56 H36 Cl4 Cu2 F6 N4 O8 S2
• Calculated formula: C56 H36 Cl4 Cu2 F6 N4 O8 S2
• SMILES: [Cu]123([O]=C4C(=[N]1N1c5ccccc5[CH]5[Cu]6([O]=C7C(=[N]6N6c8ccccc8[CH]2=[CH]3c2ccccc62)c2c3c7cccc3ccc2)(OS(=O)(=O)C(F)(F)F)[CH]=5c2ccccc12)c1c2c4cccc2ccc1)OS(=O)(=O)C(F)(F)F.ClCCl.ClCCl
• Title of publication: Dibenzoazepine hydrazine is a building block for <i>N</i>-alkene hybrid ligands: exploratory syntheses of complexes of Cu, Fe, and Li.
• Authors of publication: Grasruck, Alexander; Schall, Kristina; Heinemann, Frank W.; Langer, Jens; Herrera, Alberto; Frieß, Sybille; Schmid, Günter; Dorta, Romano
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 20
• Pages of publication: 8642 - 8656
• a: 16.9485 ± 0.0003 Å
• b: 17.6987 ± 0.0003 Å
• c: 17.5363 ± 0.0003 Å
• α: 90°
• β: 96.3972 ± 0.0016°
• γ: 90°
• Cell volume: 5227.55 ± 0.16 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 8
• 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: 0.0449
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0715
• Weighted residual factors for all reflections included in the refinement: 0.0771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No