Information card for entry 7112392

Structure parameters

• Formula: C119.8 H1137.2 Al4 F6.6 Mo4 N8 O12
• Calculated formula: C112 H132 Al4 F4 Mo4 N8 O12
• SMILES: C1(N(CCCN1c1c(C)cc(C)cc1C)c1c(C)cc(C)cc1C)=[AlH]1[H][Mo]23([H][Al]([H][Mo](C#[O])(C#[O])(C#[O])([H]2)[H]1)(=C1N(c2c(C)cc(cc2C)C)CCCN1c1c(cc(C)cc1C)C)[O]#C[Mo]12([H][Al](=C4N(c5c(C)cc(cc5C)C)CCCN4c4c(cc(cc4C)C)C)([H][Mo]([H][AlH](=C4N(CCCN4c4c(C)cc(C)cc4C)c4c(C)cc(C)cc4C)[H]2)(C#[O])(C#[O])(C#[O])[H]1)[O]#C3)(C#[O])C#[O])(C#[O])C#[O].Fc1c(F)cccc1.c1(c(cccc1)F)F
• Title of publication: Al-H σ-bond coordination: expanded ring carbene adducts of AlH3 as neutral bi- and tri-functional donor ligands.
• Authors of publication: Abdalla, Joseph A. B.; Riddlestone, Ian M.; Tirfoin, Remi; Phillips, Nicholas; Bates, Joshua I.; Aldridge, Simon
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2013
• Journal volume: 49
• Journal issue: 49
• Pages of publication: 5547 - 5549
• a: 29.5361 ± 0.0002 Å
• b: 19.913 ± 0.0002 Å
• c: 26.0448 ± 0.0002 Å
• α: 90°
• β: 124.33 ± 0.0004°
• γ: 90°
• Cell volume: 12649.9 ± 0.19 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0951
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for all reflections: 0.1759
• Weighted residual factors for significantly intense reflections: 0.136
• Weighted residual factors for all reflections included in the refinement: 0.1758
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9861
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No