Information card for entry 1501648

Structure parameters

• Formula: C82.5 H81 Br2.6 Cl10.4 P6 Re3 S4
• Calculated formula: C82.5 H72 Br2.599 Cl10.4 P6 Re3 S4
• SMILES: [Re]12345([Re]678([Re]91([S]26)(S4)(S7)(Br)[P](CC[P]9(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(S3)(Br)[P](CC[P]8(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(Cl)[P](CC[P]5(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].ClCCl.ClCCl.ClCCl.ClCCl.ClCCl
• Title of publication: Synthesis, molecular and electronic structure of an incomplete cuboidal Re3S4 cluster with an unusual quadruplet ground state
• Authors of publication: Sergey Konchenko; Rosa Llusar; Pavel Petrov; Aleksandr Virovets; Artem Bogomyakov; Carlos Gomez Garcia; Victor Polo
• Journal of publication: Che. Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 2713
• a: 13.6395 ± 0.0003 Å
• b: 15.3991 ± 0.0003 Å
• c: 22.8431 ± 0.0005 Å
• α: 80.532 ± 0.001°
• β: 72.639 ± 0.001°
• γ: 83.432 ± 0.001°
• Cell volume: 4506.04 ± 0.17 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 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: 0.0761
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1151
• Weighted residual factors for all reflections included in the refinement: 0.129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No