Information card for entry 7114040

Structure parameters

• Common name: (PPh4)4 (Re6S8(CN)6) (CH3CN)2
• Formula: C106 H86 N8 P4 Re6 S8
• Calculated formula: C106 H86 N8 P4 Re6 S8
• SMILES: C(#N)[Re]1234567[S]8[Re]9%10%11%12%132(C#N)[S]1[Re]12%14%155%12(C#N)[S]3[Re]35%12%167%15(C#N)[S]4[Re]4768%13%16(C#N)[S]9[Re]%11%14%127(C#N)([S]%101)([S]23)[S]54.N#CC.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.N#CC.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Jahn-Teller distortion of the open-shell 23-electron chalcogenide rhenium cluster cores in crystals of the series, {[Re~6~Q~8~]^3+^(X^-^)~6~}^3-^ (Q = S, Se; X = Cl, CN)
• Authors of publication: Baudron, Stéphane A.; Deluzet, André; Boubekeur, Kamal; Batail, Patrick
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 18
• Pages of publication: 2124 - 2125
• a: 12.4955 ± 0.0017 Å
• b: 13.0836 ± 0.0017 Å
• c: 16.758 ± 0.002 Å
• α: 109.432 ± 0.015°
• β: 95.958 ± 0.016°
• γ: 101.837 ± 0.016°
• Cell volume: 2484.4 ± 0.7 ų
• Cell temperature: 250 ± 2 K
• Ambient diffraction temperature: 250 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0481
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.0503
• Weighted residual factors for all reflections included in the refinement: 0.0569
• Goodness-of-fit parameter for all reflections included in the refinement: 0.85
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No