Information card for entry 1571561

Structure parameters

• Formula: C60 H33 N6 O15 V3
• Calculated formula: C60 H33 N6 O15 V3
• SMILES: [V]1234(Oc5c(C=[N]4c4c(O1)cc1oc6[n]([V]78(Oc9c6cccc9)(Oc6c([N]8=Cc8c(O7)cccc8)cc7[n]8[V]9%10(Oc%11cc%12oc([n]3c%12cc%11[N]%10=Cc3c(O9)cccc3)c3ccccc3O2)(Oc2c(cccc2)c8oc7c6)=O)=O)c1c4)cccc5)=O
• Title of publication: Syntheses, Structures, and Electrochemical Properties of Metallacyclic Oxidovanadium(V) Complexes with Asymmetric Multidentate Linking Ligands.
• Authors of publication: Hasegawa, Kyoko; Muto, Masahiro; Hamada, Masanobu; Yamada, Yasunori; Tokii, Tadashi; Koikawa, Masayuki
• Journal of publication: Molecules (Basel, Switzerland)
• Year of publication: 2024
• Journal volume: 29
• Journal issue: 8
• Pages of publication: 1700
• a: 12.465 ± 0.005 Å
• b: 16.244 ± 0.006 Å
• c: 18.285 ± 0.008 Å
• α: 102.99 ± 0.03°
• β: 98.16 ± 0.03°
• γ: 108.59 ± 0.03°
• Cell volume: 3327 ± 3 ų
• Cell temperature: 113 K
• Ambient diffraction temperature: 113 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0852
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1509
• Weighted residual factors for all reflections included in the refinement: 0.1766
• Goodness-of-fit parameter for all reflections included in the refinement: 0.949
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No