Information card for entry 7217890

Structure parameters

• Common name: C18 H27 N7 Cd, Br2
• Chemical name: tris(3,5-dimethylpyrazol-1-ylmethyl)amine-bis(bromide)cadmium(II)
• Formula: C18 H27 Br2 Cd N7
• Calculated formula: C18 H27 Br2 Cd N7
• SMILES: [Cd]123(Br)(Br)[n]4n(c(cc4C)C)C[N]1(Cn1[n]2c(cc1C)C)Cn1[n]3c(cc1C)C
• Title of publication: An efficient process to directly convert 1-hydroxymethyl-3,5-dimethylpyrazole to Cd(II) complexes via C-N bond creation: cytotoxicity and factors controlling the structures
• Authors of publication: Masternak, Joanna; Barszcz, Barbara; Sawka-Dobrowolska, Wanda; Wietrzyk, Joanna; Jezierska, Julia; Milczarek, Magalena
• Journal of publication: RSC Adv.
• Year of publication: 2014
• a: 13.5407 ± 0.0003 Å
• b: 11.2858 ± 0.0002 Å
• c: 14.6968 ± 0.0003 Å
• α: 90°
• β: 97.55 ± 0.002°
• γ: 90°
• Cell volume: 2226.46 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0314
• Residual factor for significantly intense reflections: 0.0237
• Weighted residual factors for significantly intense reflections: 0.0509
• Weighted residual factors for all reflections included in the refinement: 0.0532
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No