Information card for entry 7212963

Structure parameters

• Formula: C36 H38 Cu N14
• Calculated formula: C36 H38 Cu N14
• 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
• 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: 8.6806 ± 0.0011 Å
• b: 8.915 ± 0.005 Å
• c: 11.348 ± 0.002 Å
• α: 82.03 ± 0.03°
• β: 74.109 ± 0.014°
• γ: 84.95 ± 0.02°
• Cell volume: 835.3 ± 0.5 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: 0.0637
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for all reflections: 0.1264
• Weighted residual factors for significantly intense reflections: 0.1135
• Goodness-of-fit parameter for all reflections: 1.005
• Goodness-of-fit parameter for significantly intense reflections: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No