Information card for entry 4080848

Structure parameters

• Common name: 1155 [Mo(PNP-iPr)(CO)3Br]Br (4b)
• Chemical name: [Mo(PNP-iPr)(CO)3Br]Br (4b)
• Formula: C20 H33 Br2 Mo N3 O3 P2
• Calculated formula: C20 H33 Br2 Mo N3 O3 P2
• SMILES: [Mo]12(Br)([P](Nc3[n]2c(N[P]1(C(C)C)C(C)C)ccc3)(C(C)C)C(C)C)(C#[O])(C#[O])C#[O].Br
• Title of publication: Synthesis and Characterization of Hydrido Carbonyl Molybdenum and Tungsten PNP Pincer Complexes.
• Authors of publication: Oztopcu, Ozgür; Holzhacker, Christian; Puchberger, Michael; Weil, Matthias; Mereiter, Kurt; Veiros, Luis F.; Kirchner, Karl
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 10
• Pages of publication: 3042 - 3052
• a: 29.6913 ± 0.0015 Å
• b: 10.7919 ± 0.0005 Å
• c: 16.7764 ± 0.0008 Å
• α: 90°
• β: 97.954 ± 0.001°
• γ: 90°
• Cell volume: 5323.9 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0351
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.0693
• Weighted residual factors for all reflections included in the refinement: 0.0734
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No