Information card for entry 2100012

Structure parameters

• Formula: C14 H13 Cr N
• Calculated formula: C14 H13 Cr N
• SMILES: [Cr]([cH]12)([cH]13)([cH]21)([cH]12)([cH]21)([c]13C#N)([cH]12)([cH]13)([cH]21)([cH]12)([cH]21)[c]13C
• Title of publication: Substituent effects in bis(arene)chromium compounds containing a CN group in the aromatic ring
• Authors of publication: Khrustalev, Victor N.; Vasil'kov, Alexander Yu.; Antipin, Mikhail Yu.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 3
• Pages of publication: 304 - 311
• a: 12.9628 ± 0.0019 Å
• b: 12.0803 ± 0.0018 Å
• c: 13.61 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2131.3 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0922
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1324
• Weighted residual factors for all reflections included in the refinement: 0.1431
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes