Information card for entry 1501647

Structure parameters

• Formula: C84 H81 Br4 N3 P6 Re3 S4
• Calculated formula: C84 H72 Br4 N3 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)(Br)[P](CC[P]5(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].N#CC.N#CC.N#CC
• 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: 44.6606 ± 0.0012 Å
• b: 13.7072 ± 0.0004 Å
• c: 29.2555 ± 0.0008 Å
• α: 90°
• β: 98.463 ± 0.001°
• γ: 90°
• Cell volume: 17714.4 ± 0.9 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0473
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.0976
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No