Information card for entry 4319994

Structure parameters

• Formula: C86 H42 Cl2 Gd N22
• Calculated formula: C86 H42 Cl2 Gd N22
• SMILES: [Gd]123456(n7c8=Nc9[n]1c(=Nc1n2c(N=c2[n]3c(N=c7c3ccccc83)c3c2cccc3)c2c1cccc2)c1c9cccc1)n1c2=Nc3[n]4c(=Nc4n5c(N=c5[n]6c(N=c1c1ccccc21)c1c5cccc1)c1c4cccc1)c1c3cccc1.N#CC(=C(C(=C(C#N)C#N)C#N)C#N)C#N.c1(ccccc1)Cl.c1(ccccc1)Cl
• Title of publication: Bis(phthalocyaninato)gadolinium(III) Hexacyanobutadienide(1-), [GdPc2]+[C4(CN)6]-. An Electron Transfer Salt with Four Paramagnetic Sites
• Authors of publication: Durrell K. Rittenberg; Ken-ichi Sugiura; Yoshiteru Sakata; Atta M. Arif; Joel S. Miller
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 3654 - 3655
• a: 13.2324 ± 0.0002 Å
• b: 15.6369 ± 0.0003 Å
• c: 18.2546 ± 0.0003 Å
• α: 110.77 ± 0.008°
• β: 97.7882 ± 0.0011°
• γ: 97.772 ± 0.009°
• Cell volume: 3429.9 ± 0.3 ų
• Cell temperature: 200 ± 0.1 K
• Ambient diffraction temperature: 200 ± 0.1 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: 0.035
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.21
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No