Information card for entry 7112600

Structure parameters

• Formula: C64 H78 Cl4 N4 O4
• Calculated formula: C64 H78 Cl4 N4 O4
• SMILES: C1=[N+](C(=O)C(c2ccc(C3=C([O-])N(C=[N+](C3=O)c3c(cccc3C(C)C)C(C)C)c3c(cccc3C(C)C)C(C)C)cc2)=C([O-])N1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.C(Cl)Cl.C(Cl)Cl
• Title of publication: A stable Janus bis(maloNHC) and its zwitterionic coinage metal complexes
• Authors of publication: Daniela Tapu; Zachary McCarty; Colin McMillen
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 4725
• a: 15.968 ± 0.003 Å
• b: 9.461 ± 0.0019 Å
• c: 21.052 ± 0.004 Å
• α: 90°
• β: 97.31 ± 0.03°
• γ: 90°
• Cell volume: 3154.5 ± 1.1 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 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: 0.2052
• Residual factor for significantly intense reflections: 0.1226
• Weighted residual factors for significantly intense reflections: 0.2285
• Weighted residual factors for all reflections included in the refinement: 0.2829
• Goodness-of-fit parameter for all reflections included in the refinement: 1.228
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7112278
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No