Information card for entry 7000546

Structure parameters

• Formula: C62 H86 Cl12 N4 O10 Re6 S8
• Calculated formula: C62 H86 Cl12 N4 O10 Re6 S8
• SMILES: [S]12[Re]345678([S]9[Re]%10%11%12%1313(OC(=O)c1cc(c(c(c1)OC)OC)OC)[S]1[Re]3%14%15%16%17%10([S]%10[Re]%1859%11%14([S]4[Re]457%16%10%18([S]3[Re]26%121%154([n]1ccc(cc1)C(C)(C)C)[S]85)OC(=O)c1cc(c(c(c1)OC)OC)OC)([n]1ccc(cc1)C(C)(C)C)[S]%13%17)[n]1ccc(cc1)C(C)(C)C)[n]1ccc(cc1)C(C)(C)C.C(Cl)Cl.ClCCl.C(Cl)Cl.C(Cl)Cl.ClCCl.C(Cl)Cl
• Title of publication: Selective functionalisation of Re6 cluster anionic units: from hexa-hydroxo [Re6Q8(OH)6]4− (Q = S, Se) to neutral trans-[Re6Q8L4L′2] hybrid building blocks
• Authors of publication: Dorson, Frédérick; Molard, Yann; Cordier, Stéphane; Fabre, Bruno; Efremova, Olga; Rondeau, David; Mironov, Yuri; Cîrcu, Viorel; Naumov, Nikolay; Perrin, Christiane
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 8
• Pages of publication: 1297
• a: 8.9903 ± 0.0005 Å
• b: 14.8782 ± 0.0007 Å
• c: 16.7235 ± 0.0008 Å
• α: 80.5 ± 0.002°
• β: 78.853 ± 0.003°
• γ: 89.977 ± 0.003°
• Cell volume: 2163.48 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0565
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1193
• Weighted residual factors for all reflections included in the refinement: 0.1262
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No