Information card for entry 7024805

Structure parameters

• Formula: C45 H43 Cu F6 N4 O10 P
• Calculated formula: C45 H43 Cu F6 N4 O10 P
• SMILES: [Cu]123[n]4c5ccc6c4c4[n]1c(ccc4cc6)C(=C(C(=O)OCC)C(=O)OCC)c1[n]2c(cc1)=C(c1n3c(cc1)C5=C(C(=O)OCC)C(=O)OCC)c1ccccc1.[P](F)(F)(F)(F)(F)[F-].OC.OC
• Title of publication: Copper(II) and nickel(II) hexafluorophosphate complexes derived from a monoanionic porphyrin analogue: solvato- and thermochromism of the Ni complexes by spin-interconversion.
• Authors of publication: Ishida, Masatoshi; Naruta, Yoshinori; Tani, Fumito
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 10
• Pages of publication: 2651 - 2659
• a: 12.227 ± 0.005 Å
• b: 12.954 ± 0.005 Å
• c: 15.455 ± 0.007 Å
• α: 109.09 ± 0.03°
• β: 106.78 ± 0.03°
• γ: 92.9 ± 0.03°
• Cell volume: 2186.1 ± 1.7 ų
• Cell temperature: 133.1 K
• Ambient diffraction temperature: 133 ± 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 significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.2457
• Goodness-of-fit parameter for all reflections included in the refinement: 0.886
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No