Information card for entry 7031244

Structure parameters

• Formula: C11 H14 Cl N5 Ni O
• Calculated formula: C11 H14 Cl N5 Ni O
• SMILES: [Ni]12([N](=Cc3c(O1)ccc(Cl)c3)CC[N]2(C)C)N=N#N
• Title of publication: Limiting nuclearity in formation of polynuclear metal complexes through [2 + 3] cycloaddition: synthesis and magnetic properties of tri- and pentanuclear metal complexes.
• Authors of publication: Saha, Manideepa; Nasani, Rajendar; Das, Mriganka; Mahata, Arup; Pathak, Biswarup; Mobin, Shaikh M.; Carrella, Luca M.; Rentschler, Eva; Mukhopadhyay, Suman
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 21
• Pages of publication: 8083 - 8093
• a: 9.4997 ± 0.0003 Å
• b: 12.1258 ± 0.0004 Å
• c: 11.8494 ± 0.0004 Å
• α: 90°
• β: 100.933 ± 0.003°
• γ: 90°
• Cell volume: 1340.18 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0492
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1408
• Weighted residual factors for all reflections included in the refinement: 0.1416
• Goodness-of-fit parameter for all reflections included in the refinement: 1.153
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No