Information card for entry 7004613

Structure parameters

• Formula: C32 H49 N7 Ni2 O6
• Calculated formula: C32 H49 N7 Ni2 O6
• SMILES: c12c3cc(cc1C[N]14Cc5c(cccc5)O[Ni]54([N](CC1)(C)C)([N](=N#N)[Ni]14([N](C3)(Cc3c(cccc3)O4)CC[N]1(C)C)[O]25)[OH2])C.CO.O
• 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: 10.4736 ± 0.0013 Å
• b: 11.0275 ± 0.0013 Å
• c: 17.238 ± 0.002 Å
• α: 91.438 ± 0.002°
• β: 99.001 ± 0.002°
• γ: 114.755 ± 0.002°
• Cell volume: 1776.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.068
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1244
• Weighted residual factors for all reflections included in the refinement: 0.1336
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No