Information card for entry 7201338

Structure parameters

• Formula: C80 H68 Cl10 Cu3 Fe2 N16 O6
• Calculated formula: C80 H68 Cl10 Cu3 Fe2 N16 O6
• SMILES: c1[n]2[Fe]345([n]6c(c7[n]3cccc7)cc(cc6c2ccc1)c1cc[n](cc1)[Cu]([n]1ccc(c2cc3c6cccc[n]6[Fe]678([n]3c(c2)c2[n]6cccc2)[n]2ccccc2c2[n]7c(cc(c2)c2cc[n](cc2)[Cu](Cl)(Cl)Cl)c2[n]8cccc2)cc1)([OH2])([OH2])(Cl)Cl)[n]1ccccc1c1[n]4c(cc(c1)c1cc[n](cc1)[Cu](Cl)(Cl)Cl)c1[n]5cccc1.O.O.[Cl-].O.O.[Cl-]
• Title of publication: Structural diversity in the reactions of 4′-(pyridyl)-2,2′:6′,2″-terpyridine ligands and bis{4′-(4-pyridyl)-2,2′:6′,2″-terpyridine}iron(II) with copper(II) salts
• Authors of publication: Beves, Jonathon E.; Constable, Edwin C.; Decurtins, Silvio; Dunphy, Emma L.; Housecroft, Catherine E.; Keene, Tony D.; Neuburger, Markus; Schaffner, Silvia; Zampese, Jennifer A.
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 11
• Pages of publication: 2406
• a: 11.894 ± 0.002 Å
• b: 13.086 ± 0.003 Å
• c: 14.509 ± 0.003 Å
• α: 108.38 ± 0.03°
• β: 105.6 ± 0.03°
• γ: 96.33 ± 0.03°
• Cell volume: 2016.6 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0985
• Residual factor for significantly intense reflections: 0.0789
• Weighted residual factors for significantly intense reflections: 0.1946
• Weighted residual factors for all reflections included in the refinement: 0.2082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No