Information card for entry 7030457

Structure parameters

• Formula: C20 H40 Cl Cr N3
• Calculated formula: C20 H40 Cl Cr N3
• SMILES: [Cr]1(Cl)(n2c(c(c(c2C(C)(C)C)C)C)C(C)(C)C)[N](CC[N]1(C)C)(C)C
• Title of publication: Coordination chemistry of sterically encumbered pyrrolyl ligands to chromium(ii): mono(pyrrolyl)chromium and diazachromocene formation.
• Authors of publication: Kreye, Markus; Daniliuc, Constantin G.; Freytag, Matthias; Jones, Peter G.; Walter, Marc D.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 24
• Pages of publication: 9052 - 9060
• a: 9.6784 ± 0.0004 Å
• b: 17.7933 ± 0.0007 Å
• c: 12.8412 ± 0.0005 Å
• α: 90°
• β: 93.221 ± 0.004°
• γ: 90°
• Cell volume: 2207.9 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0355
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0745
• Weighted residual factors for all reflections included in the refinement: 0.077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No