Information card for entry 4336677

Structure parameters

• Formula: C52 H52 B Mn N6 O3
• Calculated formula: C52 H52 B Mn N6 O3
• SMILES: [Mn]12(=C3N([B](N4C=1N(C=C4)c1c(cc(cc1C)C)C)(N1C=2N(C=C1)c1c(cc(cc1C)C)C)c1ccccc1)C=CN3c1c(cc(cc1C)C)C)(C#[O])(C#[O])C#[O].Cc1ccccc1
• Title of publication: A Tripodal Ligand Constructed from Mesoionic Carbene Donors
• Authors of publication: Wei-Tsung Lee; Diane A. Dickie; Alejandro J. Metta-Magaña; Jeremy M. Smith
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 12842 - 12846
• a: 12.3972 ± 0.0011 Å
• b: 17.5694 ± 0.0016 Å
• c: 23.085 ± 0.002 Å
• α: 90°
• β: 92.328 ± 0.002°
• γ: 90°
• Cell volume: 5024 ± 0.8 ų
• Cell temperature: 101 ± 2 K
• Ambient diffraction temperature: 101 ± 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: 0.136
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.1371
• Weighted residual factors for all reflections included in the refinement: 0.1593
• Goodness-of-fit parameter for all reflections included in the refinement: 0.941
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No