Information card for entry 1558141

Structure parameters

• Formula: C33 H40 Cl2 Cu Fe N3 O4
• Calculated formula: C33 H40 Cl2 Cu Fe N3 O4
• SMILES: [Cu]([N]#C[Fe](C#[O])(C#[O])(C#[O])C#[O])=C1N(CCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.ClCCl
• Title of publication: Synthesis and characterization of heterometallic complexes involving coinage metals and isoelectronic Fe(CO)₅, [Mn(CO)₅]^- and [Fe(CO)₄CN]^- ligands.
• Authors of publication: Ponduru, Tharun Teja; Wang, Guocang; Manoj, Sai; Pan, Sudip; Zhao, Lili; Frenking, Gernot; Dias, H. V. Rasika
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 25
• Pages of publication: 8566 - 8581
• a: 11.1739 ± 0.0007 Å
• b: 18.4203 ± 0.0011 Å
• c: 18.3635 ± 0.0011 Å
• α: 90°
• β: 106.685 ± 0.002°
• γ: 90°
• Cell volume: 3620.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.99 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0366
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.0885
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No