Information card for entry 7031940

Structure parameters

• Common name: 4b-1702 [Mo(PNP^Me^-iPr)(CO)Br2], crystal form 2
• Chemical name: 4b-1702 [Mo(PNP^Me^-iPr)(CO)Br2], crystal form 2 of 2, polymorph of 4-1680 [Mo(PNP^Me^-iPr)(CO)Br2], Dibromo-carbonyl-[N,N'-bis(diisopropylphosphino)-N,N'-dimethyl-2,6- diaminopyridine-κP,N^1^,P']-molybdenum(iv)
• Formula: C20 H37 Br2 Mo N3 O P2
• Calculated formula: C20 H37 Br2 Mo N3 O P2
• SMILES: [Mo]12(Br)(Br)([P](N(c3[n]2c(N([P]1(C(C)C)C(C)C)C)ccc3)C)(C(C)C)C(C)C)C#[O]
• Title of publication: Synthesis and reactivity of coordinatively unsaturated halocarbonyl molybdenum PNP pincer complexes.
• Authors of publication: de Aguiar, Sara R. M. M.; Oztopcu, Ozgür; Stöger, Berthold; Mereiter, Kurt; Veiros, Luis F.; Pittenauer, Ernst; Allmaier, Günter; Kirchner, Karl
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 39
• Pages of publication: 14669 - 14679
• a: 19.1328 ± 0.0005 Å
• b: 8.9912 ± 0.0002 Å
• c: 29.1561 ± 0.0007 Å
• α: 90°
• β: 92.475 ± 0.002°
• γ: 90°
• Cell volume: 5011 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0478
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0625
• Weighted residual factors for all reflections included in the refinement: 0.0663
• Goodness-of-fit parameter for all reflections included in the refinement: 1.16
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No