Information card for entry 1505734

Structure parameters

• Formula: C12 H12 Cr
• Calculated formula: C12 H12 Cr
• SMILES: [Cr]123456789%10([cH]%11[cH]1[cH]4[cH]2[cH]5[cH]3%11)[cH]1[cH]8[cH]7[cH]%10[cH]6[cH]91
• Title of publication: Estimation of the barrier to rotation of benzene in the (eta 6-C6H6)2Cr crystal via topological analysis of the electron density distribution function.
• Authors of publication: Lyssenko, Konstantin A.; Korlyukov, Alexander A.; Golovanov, Denis G.; Ketkov, Sergey Yu; Antipin, Mikhail Yu
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2006
• Journal volume: 110
• Journal issue: 20
• Pages of publication: 6545 - 6551
• a: 9.5714 ± 0.0002 Å
• b: 9.5714 ± 0.0002 Å
• c: 9.5714 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 876.85 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 205
• Hermann-Mauguin space group symbol: P a -3
• Hall space group symbol: -P 2ac 2ab 3
• Residual factor for all reflections: 0.0498
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0564
• Weighted residual factors for all reflections included in the refinement: 0.0751
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No