Information card for entry 7712881

Structure parameters

• Formula: C88 H104 B2 Cl2 Cu2 Fe2 N30 O16
• Calculated formula: C76 H76 B2 Cl2 Cu2 Fe2 N26 O12
• SMILES: [Cu]1234([OH]c5c(C[N]2(Cc2[n]1cccc2)Cc1[n]3c2ccccc2cc1)cccc5)[N]#C[Fe]12([n]3n(ccc3)[BH](n3[n]1ccc3)n1[n]2ccc1)(C#N)C#[N][Cu]123([OH]c5c(C[N]2(Cc2[n]1cccc2)Cc1[n]3c2ccccc2cc1)cccc5)[N]#C[Fe]12([n]3n(ccc3)[BH](n3[n]1ccc3)n1[n]2ccc1)(C#N)C#[N]4.Cl(=O)(=O)(=O)[O-].O=CN(C)C.Cl(=O)(=O)(=O)[O-].O=CN(C)C
• Title of publication: Experimental and theoretical magnetostructural study on discrete heterometallic cyanide-bridged dinuclear FeIIIMnII and tetranuclear FeIII2CuII2 complexes bearing a tripodal pyrazolyl borate and tetradentate phenolate-based ligands
• Authors of publication: Kumar, Akhilesh NIDHI; Rajput, Amit; Kaur, Pawanjeet; Verma, Indresh; Erande, Rohan; Javed, Saleem; Kłak, Julia; Alrebei, Shefa F.; Colacio, Enrique; Mota, Antonio J.; Arora, Himanshu
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 12.1562 ± 0.0014 Å
• b: 14.2336 ± 0.0016 Å
• c: 15.56 ± 0.0018 Å
• α: 95.765 ± 0.004°
• β: 105.73 ± 0.004°
• γ: 108.664 ± 0.003°
• Cell volume: 2402.9 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0834
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.1319
• Weighted residual factors for all reflections included in the refinement: 0.1409
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No