Information card for entry 4085494

Structure parameters

• Common name: Compound 4
• Formula: C66 H90 Cr2 N4
• Calculated formula: C66 H90 Cr2 N4
• SMILES: C1[Cr]23([n]4c(c5c(cc(cc5C(C)C)C(C)C)C(C)C)cccc4N2c2c(C(C)C)cccc2C(C)C)C[Cr]213[n]1c(N2c2c(cccc2C(C)C)C(C)C)cccc1c1c(cc(cc1C(C)C)C(C)C)C(C)C
• Title of publication: Low-Valent Aminopyridinato Chromium Methyl Complexes via Reductive Alkylation and via Oxidative Addition of Iodomethane by a Cr‒Cr Quintuple Bond
• Authors of publication: Noor, Awal; Schwarz, Stefan; Kempe, Rhett
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 11
• Pages of publication: 2122
• a: 25.217 ± 0.0013 Å
• b: 9.984 ± 0.0009 Å
• c: 27.87 ± 0.002 Å
• α: 90°
• β: 116.482 ± 0.007°
• γ: 90°
• Cell volume: 6280.5 ± 0.9 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 4
• 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: 0.1493
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.1257
• Weighted residual factors for all reflections included in the refinement: 0.1477
• Goodness-of-fit parameter for all reflections included in the refinement: 0.856
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No