Information card for entry 8101020

Structure parameters

• Formula: C22 H15 F6 N7 O12 Re2 S2
• Calculated formula: C22 H15 F6 N7 O12 Re2 S2
• SMILES: [Re]1([n]2c3[n]([Re]([n]4c3[n]1ccc4)([N]#CC)(C#[O])(C#[O])C#[O])ccc2)([N]#CC)(C#[O])(C#[O])C#[O].S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.N#CC
• Title of publication: Crystal structure of μ-2,2'-bipyrimidine-bis(acetonitrile)-hexacarbonyl- dirhenium(I) bis(trifluoromethanesulfonate) acetonitrile, (C~18~H~12~N~6~O~6~Re~2~)(CF~3~O~3~S)~2~(C~2~H~3~N)
• Authors of publication: Aechter, Bernd; Polborn, Kurt; Beck, Wolfgang
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2001
• Journal volume: 216
• Journal issue: 3
• Pages of publication: 409 - 410
• a: 15.267 ± 0.002 Å
• b: 12.554 ± 0.002 Å
• c: 19.924 ± 0.003 Å
• α: 90 ± 0.012°
• β: 111.876 ± 0.012°
• γ: 90 ± 0.011°
• Cell volume: 3543.7 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0829
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No