Information card for entry 4085496

Structure parameters

• Common name: Compound 6
• Formula: C33 H45 Cl2 Cr N2 O2
• Calculated formula: C33 H45 Cl2 Cr N2 O2
• SMILES: c12cccc([n]1[Cr](N2c1c(cccc1C(C)C)C(C)C)([O]1CCCC1)([O]1CCCC1)(Cl)Cl)c1c(cccc1C)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: 13.236 ± 0.0008 Å
• b: 11.443 ± 0.0007 Å
• c: 21.38 ± 0.0013 Å
• α: 90°
• β: 90.678 ± 0.005°
• γ: 90°
• Cell volume: 3238 ± 0.3 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 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: 0.0834
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for significantly intense reflections: 0.1615
• Weighted residual factors for all reflections included in the refinement: 0.1685
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No