Information card for entry 7216040

Structure parameters

• Formula: C42 H34 Cl2 N12 Ni O2
• Calculated formula: C42 H34 Cl2 N12 Ni O2
• SMILES: c12ccccc1[nH]c1[n]2[Ni]23([n]4c5ccccc5[nH]c4c4[nH]c5ccccc5[n]24)([n]2c1[nH]c1ccccc21)[n]1c2ccccc2[nH]c1c1[n]3c2ccccc2[nH]1.O.[Cl-].[Cl-].O
• Title of publication: Guest dependent dielectric properties of nickel(ii)-based supramolecular networks
• Authors of publication: Mendiratta, Shruti; Usman, Muhammad; Luo, Tzuoo-Tsair; Lee, Shang-Fan; Lin, Ying-Chih; Lu, Kuang-Lieh
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 28
• Pages of publication: 6309
• a: 12.2568 ± 0.0002 Å
• b: 15.712 ± 0.0003 Å
• c: 20.7876 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4003.25 ± 0.13 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P n a b
• Hall space group symbol: -P 2bc 2n
• Residual factor for all reflections: 0.0548
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1205
• Weighted residual factors for all reflections included in the refinement: 0.1306
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No