Information card for entry 7712880

Structure parameters

• Formula: C43 H53 B Cl Fe Mn N16 O4
• Calculated formula: C40 H46 B Cl Fe Mn N15 O3
• SMILES: [Fe]12([n]3n(ccc3)[BH](n3[n]1ccc3)n1[n]2ccc1)(C#N)(C#N)C#[N][Mn]123(Cl)[n]4c(n(c5c4cccc5)C)C[N]2(Cc2[n]1cccc2)Cc1c(cccc1)[OH]3.O=CN(C)C.N(C=O)(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: 9.3138 ± 0.0006 Å
• b: 16.1466 ± 0.0011 Å
• c: 16.5173 ± 0.001 Å
• α: 104.669 ± 0.002°
• β: 93.059 ± 0.002°
• γ: 101.198 ± 0.002°
• Cell volume: 2343.5 ± 0.3 ų
• Cell temperature: 100 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: 0.1448
• Residual factor for significantly intense reflections: 0.0748
• Weighted residual factors for significantly intense reflections: 0.1563
• Weighted residual factors for all reflections included in the refinement: 0.1925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No