Information card for entry 7013883

Structure parameters

• Formula: C42 H71 B P6 Se4 W3
• Calculated formula: C42 H68 B P6 Se4 W3
• SMILES: [W]12345([W]678([W]91([Se]26)([Se]7)([Se]4)[P](C)(C)CC[P]9(C)C)([Se]3)[P](C)(C)CC[P]8(C)C)[P](C)(C)CC[P]5(C)C.[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: 15.081 ± 0.006 Å
• b: 11.364 ± 0.005 Å
• c: 33.098 ± 0.016 Å
• α: 90°
• β: 98.73 ± 0.012°
• γ: 90°
• Cell volume: 5607 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1291
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1159
• Weighted residual factors for all reflections included in the refinement: 0.1553
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No