Information card for entry 4334455

Structure parameters

• Formula: C44 H54 Mo N O3 P3
• Calculated formula: C44 H54 Mo N O3 P3
• SMILES: [Mo]12([P](c3ccc4c5c(ccc([P]1(C(C)C)C(C)C)c35)CC4)(C(C)C)c1ccc3c4c(ccc([P]2(C(C)C)C(C)C)c14)CC3)(C#[O])(C#[O])C#[O].N#CC
• Title of publication: Synthetic, Structural, NMR, and Computational Study of a Geminally Bis(peri-substituted) Tridentate Phosphine and Its Chalcogenides and Transition-Metal Complexes
• Authors of publication: Matthew J. Ray; Rebecca A. M. Randall; Kasun S. Athukorala Arachchige; Alexandra M. Z. Slawin; Michael Bühl; Tomas Lebl; Petr Kilian
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 4346 - 4359
• a: 10.962 ± 0.004 Å
• b: 11.985 ± 0.004 Å
• c: 15.257 ± 0.005 Å
• α: 96.39 ± 0.006°
• β: 90.902 ± 0.005°
• γ: 100.702 ± 0.005°
• Cell volume: 1956 ± 1.2 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for all reflections included in the refinement: 0.147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No