Information card for entry 7000333

Structure parameters

• Formula: C29 H32 B Cl2 Mo N6
• Calculated formula: C29 H32 B Cl2 Mo N6
• SMILES: [Mo]123(Cl)(Cl)([n]4n(c(cc4C)C)[BH](n4[n]1c(C)cc4C)n1[n]2c(C)cc1C)C(=C3c1ccccc1)c1ccccc1
• Title of publication: The d3/d2 alkyne complexes [MX2(η-RCCR)Tp′]z (X = halide, z = 0 and 1+): final links in a d6‒d2 redox family tree
• Authors of publication: Adams, Christopher J.; Anderson, Kirsty M.; Connelly, Neil G.; Harding, David J.; Hayward, Owen D.; Orpen, A. Guy; Patrón, Elena; Rieger, Philip H.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 3
• Pages of publication: 530 - 543
• a: 16.483 ± 0.005 Å
• b: 12.527 ± 0.004 Å
• c: 17.014 ± 0.005 Å
• α: 90°
• β: 113.115 ± 0.007°
• γ: 90°
• Cell volume: 3231.1 ± 1.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.1666
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.1194
• Weighted residual factors for all reflections included in the refinement: 0.1385
• Goodness-of-fit parameter for all reflections included in the refinement: 0.789
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No