Information card for entry 7017461

Structure parameters

• Formula: C3 H4.38 N3 Ni0.25 O1.31
• Calculated formula: C3 H1.75 N3 Ni0.25
• Title of publication: Syntheses, structural characterization and properties of transition metal complexes of 5,5'-(1,4-phenylene)bis(1H-tetrazole) (H(2)bdt), 5',5''-(1,1'-biphenyl)-4,4'-diylbis(1H-tetrazole) (H(2)dbdt) and 5,5',5''-(1,3,5-phenylene)tris(1H-tetrazole) (H(3)btt).
• Authors of publication: Ouellette, Wayne; Darling, Kari; Prosvirin, Andrey; Whitenack, Kelly; Dunbar, Kim R.; Zubieta, Jon
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 45
• Pages of publication: 12288 - 12300
• a: 7.5423 ± 0.0009 Å
• b: 26.318 ± 0.003 Å
• c: 12.5387 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2488.9 ± 0.5 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 K
• Number of distinct elements: 5
• Space group number: 65
• Hermann-Mauguin space group symbol: C m m m
• Hall space group symbol: -C 2 2
• Residual factor for all reflections: 0.069
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1319
• Weighted residual factors for all reflections included in the refinement: 0.1374
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No