Information card for entry 4336676

Structure parameters

• Formula: C69 H74 B Mn N9 O4.5
• Calculated formula: C69 H74 B Mn N9 O4.5
• SMILES: CCOCC.[B]12(n3c(c(c4ccccc4)[n+](c4ccc(cc4)C(C)(C)C)n3)[Mn](c3n1n[n+](c3c1ccccc1)c1ccc(cc1)C(C)(C)C)(c1n2n[n+](c1c1ccccc1)c1ccc(cc1)C(C)(C)C)(C#[O])(C#[O])C#[O])c1ccccc1.O(CC)CC
• 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: 30.4626 ± 0.0017 Å
• b: 27.5033 ± 0.0013 Å
• c: 17.7489 ± 0.001 Å
• α: 90°
• β: 93.601 ± 0.004°
• γ: 90°
• Cell volume: 14841.1 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.1317
• Residual factor for significantly intense reflections: 0.0714
• Weighted residual factors for significantly intense reflections: 0.1597
• Weighted residual factors for all reflections included in the refinement: 0.1828
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No