Information card for entry 7001074

Structure parameters

• Formula: C68 H79 B F6 Mn Mo N7 O7 P4
• Calculated formula: C68 H79 B F6 Mn Mo N7 O7 P4
• SMILES: [Mo]123([n]4n(c(C)cc4C)[BH](n4[n]1c(cc4C)C)n1[n]2c(cc1C)C)(C#[O])(C(=C3c1ccccc1)c1ccccc1)C#[N][Mn]1(C#[O])(C#[O])([P](OCC)(OCC)OCC)[P](C[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.[P](F)(F)(F)(F)(F)[F-].O(CC)CC
• Title of publication: The effect of redox-active cyanomanganese(I) ligands on intramolecular electron transfer to, and alkyne alignment in, M(CO)(RCCR)Tp′ (M = Mo or W) units
• Authors of publication: Adams, Christopher J.; Connelly, Neil G.; Onganusorn, Sriwipha
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 16
• Pages of publication: 3062 - 3073
• a: 14.117 ± 0.003 Å
• b: 30.205 ± 0.006 Å
• c: 17.119 ± 0.003 Å
• α: 90°
• β: 94.97 ± 0.03°
• γ: 90°
• Cell volume: 7272 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2244
• Residual factor for significantly intense reflections: 0.0921
• Weighted residual factors for significantly intense reflections: 0.1395
• Weighted residual factors for all reflections included in the refinement: 0.1742
• Goodness-of-fit parameter for all reflections included in the refinement: 0.895
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No