Information card for entry 7212964

Structure parameters

• Formula: C48 H42 Cu N18
• Calculated formula: C48 H42 Cu N18
• SMILES: C1C[NH]2[Cu]345([NH]6CC[NH]3CC[NH]5CC6)[NH]1CC[NH]4CC2.C1(C=CC(C=C1)=C(C#N)C#N)=C(C#N)C#N.C1(C=CC(C=C1)=C(C#N)C#N)=C(C#N)C#N.C1(C=CC(C=C1)=C(C#N)C#N)=C(C#N)C#N
• Title of publication: Structural, magnetic, electrical and optical characterization of systems built from [M([9]aneN3)2]2+ (M=CuII or NiII) and TCNQ or TCNQF4
• Authors of publication: Azcondo, M. Teresa; Ballester, Loreto; Golhen, Stephane; Gutierrez, Angel; Ouahab, Lahcene; Yartsev, Slav; Delhaes, Pierre
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 1999
• Journal volume: 9
• Journal issue: 6
• Pages of publication: 1237
• a: 8.35 ± 0.002 Å
• b: 9.884 ± 0.004 Å
• c: 14.369 ± 0.004 Å
• α: 74.1 ± 0.02°
• β: 89.01 ± 0.02°
• γ: 69.11 ± 0.02°
• Cell volume: 1061.3 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0427
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for all reflections: 0.0891
• Weighted residual factors for significantly intense reflections: 0.0829
• Goodness-of-fit parameter for all reflections: 1.055
• Goodness-of-fit parameter for significantly intense reflections: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No