Information card for entry 7038996

Structure parameters

• Formula: C51 H60 B Cl3 F4 Mo3 N3 P3 S4
• Calculated formula: C51 H60 B Cl3 F4 Mo3 N3 P3 S4
• SMILES: [B](F)(F)(F)[F-].C1[C@H]2CCC[NH]2[Mo]2345([P]1(c1ccccc1)c1ccccc1)(Cl)[S]1[Mo]674([NH]4[C@@H](C[P]6(c6ccccc6)c6ccccc6)CCC4)(S2)(S[Mo]2517([NH]1[C@@H](C[P]2(c2ccccc2)c2ccccc2)CCC1)(S3)Cl)Cl
• Title of publication: C3-symmetry Mo3S4 aminophosphino clusters combining three sources of stereogenicity: stereocontrol directed by hydrogen bond interactions and ligand configuration.
• Authors of publication: Alfonso, Carmina; Feliz, Marta; Safont, Vicent S.; Llusar, Rosa
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 18
• Pages of publication: 7829 - 7835
• a: 19.0728 ± 0.0002 Å
• b: 19.0728 ± 0.0002 Å
• c: 19.0728 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6938.14 ± 0.13 ų
• Cell temperature: 200 ± 0.1 K
• Ambient diffraction temperature: 200 ± 0.1 K
• Number of distinct elements: 9
• Space group number: 198
• Hermann-Mauguin space group symbol: P 21 3
• Hall space group symbol: P 2ac 2ab 3
• Residual factor for all reflections: 0.0484
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1469
• Weighted residual factors for all reflections included in the refinement: 0.1535
• Goodness-of-fit parameter for all reflections included in the refinement: 1.158
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No