Information card for entry 4332079

Structure parameters

• Formula: C26 H55 N20 Nb5 O7.5 S16
• Calculated formula: C26 N20 Nb5 O7.5 S16
• Title of publication: Preparation, Properties, and Reactivities of Unprecedented Oxo-Sulfido Nb(IV) Aqua Ions and Crystal Structure of (Me2NH2)6[Nb5(μ3-S)2(μ3-O)2(μ2-O)2(NCS)14]·3.5H2O
• Authors of publication: Ooi, Bee-Lean; Søtofte, Inger; Sokolov, Maxim N.; Kozlova, Svetlana G.; Rasmussen, Søren B.; Nielsen, Loa C.; Henriksen, Jonas
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 13
• Pages of publication: 5008 - 5017
• a: 15.4018 ± 0.0005 Å
• b: 21.1932 ± 0.0008 Å
• c: 22.0487 ± 0.0008 Å
• α: 90°
• β: 103.459 ± 0.001°
• γ: 90°
• Cell volume: 6999.3 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• 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: 0.0992
• Residual factor for significantly intense reflections: 0.0659
• Weighted residual factors for significantly intense reflections: 0.179
• Weighted residual factors for all reflections included in the refinement: 0.2033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No