Information card for entry 7011282

Structure parameters

• Formula: C86 H92 B4 F16 Mn4 N30 O18
• Calculated formula: C86 H92 B4 F16 Mn4 N30 O18
• SMILES: [B](F)(F)(F)[F-].[B](F)(F)(F)[F-].C12(COCc3c(COCC45n6ccc[n]6[Mn](C#[O])(C#[O])(C#[O])([n]6cccn46)[n]4cccn54)cc(COCC45n6ccc[n]6[Mn](C#[O])(C#[O])(C#[O])([n]6cccn46)[n]4cccn54)c(c3)COCC34n5ccc[n]5[Mn](C#[O])(C#[O])(C#[O])([n]5cccn35)[n]3cccn43)n3ccc[n]3[Mn](C#[O])(C#[O])(C#[O])([n]3cccn13)[n]1cccn21.C(#N)C.C(#N)C.C(C)OCC.C(#N)C.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].C(#N)C.C(#N)C.C(C)OCC.C(#N)C
• Title of publication: Supramolecular structure of {C6H2[CH2OCH2C(pz)3]4[Mn(CO)3]4}(BF4)4 based on tetrametallic organometallic building blocks constructed from a multitopic tris(pyrazolyl)methane ligand
• Authors of publication: Daniel L. Reger; Radu F. Semeniuc; Mark D. Smith
• Journal of publication: J. Chem. Soc., Dalton Trans.
• Year of publication: 2002
• Journal issue: 4
• Pages of publication: 476 - 477
• a: 11.8441 ± 0.0009 Å
• b: 17.6246 ± 0.0013 Å
• c: 25.6874 ± 0.0019 Å
• α: 90°
• β: 99.538 ± 0.002°
• γ: 90°
• Cell volume: 5288.1 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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 all reflections: 0.0938
• Residual factor for significantly intense reflections: 0.0688
• Weighted residual factors for significantly intense reflections: 0.2
• Weighted residual factors for all reflections included in the refinement: 0.2164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No