Information card for entry 4340697

Structure parameters

• Formula: C51 H50 Mn N4 Ni2 O10
• Calculated formula: C51 H50 Mn N4 Ni2 O10
• SMILES: [N]12=Cc3c([O]4[Mn]678([O]%10[Ni]24([N](CCC1)=Cc1ccccc%101)[O]=C(O7)Cc1ccccc1)[O]1c2c(C=[N]4CCC[N]5=Cc7ccccc7[O]6[Ni]145[O]=C(O8)Cc1ccccc1)cccc2)cccc3.O
• Title of publication: Ferro- to Antiferromagnetic Crossover Angle in Diphenoxido- and Carboxylato-Bridged Trinuclear Ni(II)2-Mn(II) Complexes: Experimental Observations and Theoretical Rationalization.
• Authors of publication: Seth, Piya; Figuerola, Albert; Jover, Jesús; Ruiz, Eliseo; Ghosh, Ashutosh
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 17
• Pages of publication: 9296 - 9305
• a: 9.3692 ± 0.0013 Å
• b: 10.5173 ± 0.0014 Å
• c: 23.878 ± 0.003 Å
• α: 90.311 ± 0.002°
• β: 99.13 ± 0.002°
• γ: 90.807 ± 0.002°
• Cell volume: 2322.8 ± 0.5 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: 0.0555
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.1104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No