Information card for entry 4338820

Structure parameters

• Formula: C13 H38 N8 Ni O14
• Calculated formula: C13 H26 N8 Ni O14
• SMILES: [Ni]12345OC(=O)C[N]4(CCC[N]5(CC(=O)O2)CC(=O)O3)CC(=O)O1.O.O.O.O.O.O.NC(=[NH2+])N.NC(=[NH2+])N
• Title of publication: Secrets of Solid State and Aqueous Solution Structures of [Ni(tmdta)](2-).
• Authors of publication: Meier, Roland; Platas-Iglesias, Carlos; Heinemann, Frank W.; Linti, Gerald; Schulte, Jürgen; Srivastava, Sunil K.
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 13
• Pages of publication: 6684 - 6697
• a: 20.832 ± 0.004 Å
• b: 15.174 ± 0.003 Å
• c: 8.4085 ± 0.0017 Å
• α: 90°
• β: 93.31 ± 0.03°
• γ: 90°
• Cell volume: 2653.5 ± 0.9 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1515
• Residual factor for significantly intense reflections: 0.1171
• Weighted residual factors for significantly intense reflections: 0.301
• Weighted residual factors for all reflections included in the refinement: 0.3077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.747
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No