Information card for entry 1564100

Structure parameters

• Formula: C21 H28 N2 Ni O6
• Calculated formula: C21 H28 N2 Ni O6
• SMILES: [Ni]123Oc4c(OC)cccc4C=[N]2CC[N]3=Cc2cccc(c2O1)OC.O.OC(C)C
• Title of publication: On new solvatomorphs of the metalloligand [Ni(o-van-en)]
• Authors of publication: Vráblová, Anna; Tomás, Milagros; Titiš, Ján; Černák, Juraj; Falvello, Larry R.
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2020
• Journal volume: 512
• Pages of publication: 119874
• a: 14.1325 ± 0.0007 Å
• b: 7.4085 ± 0.0004 Å
• c: 20.1164 ± 0.0008 Å
• α: 90°
• β: 93.527 ± 0.004°
• γ: 90°
• Cell volume: 2102.21 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0739
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections included in the refinement: 0.0922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No