Information card for entry 7013882

Structure parameters

• Formula: C42 H71 B O3 P6 Se4 W3
• Calculated formula: C42 H71 B O3 P6 Se4 W3
• SMILES: [W]12345([W]678([W]91([Se]26)([Se]7)([Se]4)([P](CC[P]9(C)C)(C)C)O)([Se]3)([P](C)(C)CC[P]8(C)C)O)([P](CC[P]5(C)C)(C)C)O.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Synthesis and structure of the incomplete cuboidal clusters [W3Se4H3(dmpe)3]+, [W3Se4H(3-x)(OH)x(dmpe)3]+ and [W3Se4(OH)3(dmpe)3]+, and the mechanism of the acid-assisted substitution of the coordinated hydrides.
• Authors of publication: Basallote, Manuel G.; Estevan, Francisco; Feliz, Marta; Jesús Fernández-Trujillo, M; Hoyos, Dora A.; Llusar, Rosa; Uriel, Santiago; Vicent, Cristian
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2004
• Journal issue: 4
• Pages of publication: 530 - 536
• a: 11.1941 ± 0.0014 Å
• b: 15.1541 ± 0.0018 Å
• c: 17.022 ± 0.002 Å
• α: 82.358 ± 0.002°
• β: 82.591 ± 0.003°
• γ: 88.462 ± 0.002°
• Cell volume: 2837.9 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0686
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.0969
• Goodness-of-fit parameter for all reflections included in the refinement: 0.915
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No