Information card for entry 4342053

Structure parameters

• Formula: C72 H71 B Br3 N4 O P3 S4 W3
• Calculated formula: C72 H71 B Br3 N4 O P3 S4 W3
• SMILES: [W]12345([W]678([W]91(Br)(S2)(S6)([P](CC[NH2]9)(c1ccccc1)c1ccccc1)[S]47)(Br)(S3)[P](c1ccccc1)(c1ccccc1)CC[NH2]8)(Br)[P](c1ccccc1)(CC[NH2]5)c1ccccc1.c1cc(ccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.N#CC.O(CC)CC
• Title of publication: Synthesis and Structure of Trinuclear W3S4 Clusters Bearing Aminophosphine Ligands and Their Reactivity toward Halides and Pseudohalides.
• Authors of publication: Beltrán, Tomás F; Pino-Chamorro, Jose Ángel; Fernández-Trujillo, M Jesús; Safont, Vicent S.; Basallote, Manuel G.; Llusar, Rosa
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 2
• Pages of publication: 607 - 618
• a: 14.1815 ± 0.0005 Å
• b: 14.9361 ± 0.0005 Å
• c: 20.2894 ± 0.0007 Å
• α: 101.274 ± 0.003°
• β: 105.565 ± 0.003°
• γ: 105.842 ± 0.003°
• Cell volume: 3811.6 ± 0.3 ų
• Cell temperature: 199.95 ± 0.1 K
• Ambient diffraction temperature: 199.95 ± 0.1 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0417
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0852
• Weighted residual factors for all reflections included in the refinement: 0.0922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No