Information card for entry 7004612

Structure parameters

• Formula: C35 H53 Cl N4 Ni2 O5
• Calculated formula: C35 H53 Cl N4 Ni2 O5
• SMILES: c12c3cc(cc1C[N]14Cc5c(cccc5)O[Ni]54([Cl][Ni]46([N](C3)(Cc3c(cccc3)O6)CC[N]4(C)C)[O]25)([N](CC1)(C)C)[OH2])C.CCOCC
• Title of publication: Mixed bridged dinuclear Ni(II) complexes: synthesis, structure, magnetic properties and DFT study
• Authors of publication: Banerjee, Atanu; Singh, Reena; Chopra, Deepak; Colacio, Enrique; Rajak, Kajal Krishna
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 46
• Pages of publication: 6539 - 6545
• a: 10.539 ± 0.008 Å
• b: 11.245 ± 0.009 Å
• c: 16.988 ± 0.013 Å
• α: 91.738 ± 0.013°
• β: 97.871 ± 0.013°
• γ: 114.22 ± 0.012°
• Cell volume: 1810 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1089
• Residual factor for significantly intense reflections: 0.0824
• Weighted residual factors for significantly intense reflections: 0.2049
• Weighted residual factors for all reflections included in the refinement: 0.2164
• 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