Information card for entry 7212962

Structure parameters

• Formula: C36 H38 N14 Ni
• Calculated formula: C36 H38 N14 Ni
• SMILES: C1C[NH]2[Ni]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: 8.6488 ± 0.0009 Å
• b: 8.919 ± 0.003 Å
• c: 11.316 ± 0.002 Å
• α: 82.06 ± 0.02°
• β: 74.331 ± 0.01°
• γ: 85.71 ± 0.02°
• Cell volume: 831.8 ± 0.3 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: 0.0853
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for all reflections: 0.1601
• Weighted residual factors for significantly intense reflections: 0.1423
• Goodness-of-fit parameter for all reflections: 1.058
• Goodness-of-fit parameter for significantly intense reflections: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No