Information card for entry 7114437

Structure parameters

• Formula: C32 H68 N4 Na8 O50 S V4
• Calculated formula: C32 H28 N4 Na8 O50 S V4
• 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: 23.307 ± 0.009 Å
• b: 23.307 ± 0.009 Å
• c: 12.233 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6645 ± 5 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 7
• Space group number: 130
• Hermann-Mauguin space group symbol: P 4/n c c :2
• Hall space group symbol: -P 4a 2ac
• Residual factor for all reflections: 0.0844
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for all reflections: 0.1792
• Weighted residual factors for significantly intense reflections: 0.1533
• Goodness-of-fit parameter for all reflections: 1.087
• Goodness-of-fit parameter for significantly intense reflections: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No