Information card for entry 1508397

Structure parameters

• Chemical name: [μ-2,2'-(2,8-Dimethyl-4,7,10,12-tetrahydrodi-imidazo[4,5-<i>c</i>:4',5'- <i>h</i>][1,6]diazecine-5,11(1<i>H</i>,6<i>H</i>)-diyl) bis(<i>N</i>,<i>N</i>- dimethylethanamine)]-di-aqua-difluorido-di-copper(ii) bis(tetrafluoridoborate) dihydrate
• Formula: C20 H44 B2 Cu2 F10 N8 O4
• Calculated formula: C20 H44 B2 Cu2 F10 N8 O4
• SMILES: [Cu]12(F)([OH2])[N]3(Cc4[n]2c([nH]c4C[N]24[Cu](F)([OH2])([n]5c([nH]c(c5C2)C3)C)[N](CC4)(C)C)C)CC[N]1(C)C.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].O.O
• Title of publication: Fluoride Ion as Ligand and Hydrogen Bond Acceptor: Crystal Structures of Two Dinuclear CuII Complexes Built on a Diazecine Template
• Authors of publication: Olguin, Juan; Bernes, Sylvain; Gasque, Laura
• Journal of publication: Crystals
• Year of publication: 2012
• Journal volume: 2
• Journal issue: 3
• Pages of publication: 1357 - 1365
• a: 10.4816 ± 0.0009 Å
• b: 7.0223 ± 0.0007 Å
• c: 22.732 ± 0.003 Å
• α: 90°
• β: 95.913 ± 0.008°
• γ: 90°
• Cell volume: 1664.3 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• 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: 0.0583
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1129
• Weighted residual factors for all reflections included in the refinement: 0.1278
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No