Information card for entry 4021634

Structure parameters

• Formula: C12 H10 Cr O4
• Calculated formula: C12 H10 Cr O4
• SMILES: [Cr]12345(C#[O])(C#[O])(C#[O])[c]67[c]5(OCC7C)[cH]4[cH]3[cH]2[cH]16
• Title of publication: Effect of M(CO)~3~ (M = Cr, Mn^+^) on Aromatic C-Cl BDE in (η-ArCl)M(CO)~3~ Complexes
• Authors of publication: Hechun Lin; Qian Chen; Lidong Cao; Li Yang; Yun-Dong Wu; Chaozhong Li
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 3328 - 3331
• a: 28.769 ± 0.005 Å
• b: 7.5895 ± 0.0013 Å
• c: 21.58 ± 0.004 Å
• α: 90°
• β: 101.375 ± 0.003°
• γ: 90°
• Cell volume: 4619.4 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.108
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.1116
• Goodness-of-fit parameter for all reflections included in the refinement: 0.818
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No