Information card for entry 4327053

Structure parameters

• Formula: C24 H20 Cr N6
• Calculated formula: C24 H20 Cr N6
• SMILES: [Cr]1234([n]5ccccc5C=N1=Cc1[n]2cccc1)[n]1ccccc1C=N3=Cc1[n]4cccc1
• Title of publication: Synthesis and Characterization of (smif)2Mn (n= 0, M = V, Cr, Mn, Fe, Co, Ni, Ru; n= +1, M = Cr, Mn, Co, Rh, Ir; smif =1,3-di-(2-pyridyl)-2-azaallyl)
• Authors of publication: Brenda A. Frazier; Erika R. Bartholomew; Peter T. Wolczanski; Serena DeBeer; Mitkél Santiago-Berrios; Hector D. Abruña; Emil B. Lobkovsky; Suzanne C. Bart; Susanne Mossin; Karsten Meyer; Thomas R. Cundari
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 12414 - 12436
• a: 8.9763 ± 0.0006 Å
• b: 14.4378 ± 0.001 Å
• c: 16.9883 ± 0.0011 Å
• α: 94.086 ± 0.004°
• β: 97.642 ± 0.004°
• γ: 97.152 ± 0.004°
• Cell volume: 2156.5 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0816
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No