Information card for entry 7114043

Structure parameters

• Common name: (PPh4)4 (Re6Se8(CN)6) (CH3CN)2
• Formula: C106 H86 N8 P4 Re6 Se8
• Calculated formula: C106 H86 N8 P4 Re6 Se8
• SMILES: C(#N)[Re]1234567[Se]8[Re]9%10%11%12%132(C#N)[Re]2%14%15%16%17%18(C#N)[Re]%19%20%21%223([Se]1[Re]5%10%14%19(C#N)([Se]6%11)([Se]%16%21)[Se]%12%17)(C#N)[Re]4892(C#N)([Se]%15%20)([Se]7%22)[Se]%13%18.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: 12.6001 ± 0.0013 Å
• b: 13.1402 ± 0.0012 Å
• c: 16.9448 ± 0.0018 Å
• α: 109.72 ± 0.011°
• β: 96.004 ± 0.013°
• γ: 101.447 ± 0.012°
• Cell volume: 2543.3 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0573
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0776
• Weighted residual factors for all reflections included in the refinement: 0.0826
• Goodness-of-fit parameter for all reflections included in the refinement: 0.861
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No