Information card for entry 1551618

Structure parameters

• Formula: C34 H64 N2 O21 S2 V4
• Calculated formula: C28 H45 N O20 S2 V4
• SMILES: [V]123([O](CC)[V]456(=O)[O]2Cc2c7[O]1[V]1([O]8[V](=O)([O]5c5c(cc(cc5C8)C)CO6)(OS(=O)(=O)O4)[O]1CC)(=O)([OH]Cc7cc(c2)C)OS(=O)(=O)O3)=O.[NH+](CC)(CC)CC
• Title of publication: Synthesis and Crystal Structure of Another Tetranuclear Oxidovanadium(IV) Complex with 2,6-Bis(hydroxymethyl)-4-methylphenol Having an N₂-Adsorption Property
• Authors of publication: MIKURIYA, Masahiro; FUKUTANI, Masami; OMOTE, Masataka; YOSHIOKA, Daisuke; MITSUHASHI, Ryoji; TANAKA, Hidekazu; HANDA, Makoto
• Journal of publication: X-ray Structure Analysis Online
• Year of publication: 2016
• Journal volume: 32
• Journal issue: 0
• Pages of publication: 29
• a: 45.69 ± 0.008 Å
• b: 45.69 ± 0.008 Å
• c: 12.589 ± 0.002 Å
• α: 90 ± 0.004°
• β: 90 ± 0.004°
• γ: 120 ± 0.003°
• Cell volume: 22760 ± 7 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0988
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1516
• Weighted residual factors for all reflections included in the refinement: 0.1702
• Goodness-of-fit parameter for all reflections included in the refinement: 0.904
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No