Information card for entry 7114438

Structure parameters

• Formula: C16 H36 N2 Na4 O25 V2
• Calculated formula: C16 H14 N2 Na4 O25 V2
• SMILES: [V]123(OC(=O)C[N]3(CC(=O)O1)Cc1c(O2)cc2C[N]34[V](OC(=O)C3)(OC(=O)C4)(=O)(=O)Oc2c1)(=O)=O.[Na+].[Na+].O.O.O.O.O.O.[Na+].[Na+].O.O.O.O.O
• Title of publication: p-Hydroquinone???metal compounds: synthesis and crystal structure of two novel VV???p-hydroquinonate and VIV???p-semiquinonate speciesElectronic supplementary information (ESI) available: Fig. S1: four highest singly occupied molecular orbits (SOMOs) of 1. See http://www.rsc.org/suppdata/cc/b2/b207330g/
• Authors of publication: Drouza, Chryssoula; Tolis, Vagelis; Gramlich, Volker; Raptopoulou, Cathrine; Terzis, Aris; Sigalas, Michael P.; Kabanos, Themistoklis A.; Keramidas, Anastasios D.
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 23
• Pages of publication: 2786
• a: 9.664 ± 0.006 Å
• b: 12.009 ± 0.004 Å
• c: 14.629 ± 0.004 Å
• α: 97.69 ± 0.02°
• β: 101.01 ± 0.04°
• γ: 99.78 ± 0.04°
• Cell volume: 1617.9 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0671
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for all reflections: 0.1788
• Weighted residual factors for significantly intense reflections: 0.1724
• Goodness-of-fit parameter for all reflections: 1.042
• Goodness-of-fit parameter for significantly intense reflections: 1.157
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No