Information card for entry 7202688

Structure parameters

• Common name: N7 Cu(F6-acac)2 (1-(4-pyridyl)-2-(2,3,5,6-F4-4-Br- phenyl)ethene)2
• Chemical name: N7 Cu(F6-acac)2 [1-(4-pyridyl)-2-(2,3,5,6-F4-4-Br-phenyl)ethene]2
• Formula: C36 H14 Br2 Cu F20 N2 O4
• Calculated formula: C36 H14 Br2 Cu F20 N2 O4
• SMILES: C(F)(F)(C1=CC(C(F)(F)F)=[O][Cu]2(O1)([n]1ccc(cc1)/C=C/c1c(c(c(Br)c(c1F)F)F)F)([n]1ccc(cc1)/C=C/c1c(c(c(Br)c(c1F)F)F)F)[O]=C(C(F)(F)F)C=C(C(F)(F)F)O2)F
• Title of publication: Attempted assembly of discrete coordination complexes into 1-D chains using halogen bonding or halogen?halogen interactions
• Authors of publication: Christer B. Aakeröy; Nate Schultheiss; John Desper; Curtis Moore
• Journal of publication: CrystEngComm
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 5
• Pages of publication: 421
• a: 8.9889 ± 0.0003 Å
• b: 9.0836 ± 0.0003 Å
• c: 12.9622 ± 0.0005 Å
• α: 88.061 ± 0.002°
• β: 86.489 ± 0.002°
• γ: 67.894 ± 0.002°
• Cell volume: 978.67 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0535
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0793
• Weighted residual factors for all reflections included in the refinement: 0.0886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No