Information card for entry 7054212

Structure parameters

• Formula: C17 H13 Cr N O3
• Calculated formula: C17 H13 Cr N O3
• SMILES: [Cr]12345(C#[O])(C#[O])(C#[O])[c]67[c]5([cH]4[cH]3[cH]2[cH]17)c1c(N6CC)cccc1
• Title of publication: Syntheses and third-order NLO properties of ?6 complexes of N-ethylcarbazole with Cr(CO)3 and Cr(CO)2PPh3 moieties
• Authors of publication: Che, Yanchao; Tian, Xiaohui; Chen, Hui; Tang, Zhenyu; Lin, Jiaping
• Journal of publication: New Journal of Chemistry
• Year of publication: 2006
• Journal volume: 30
• Journal issue: 6
• Pages of publication: 883
• a: 8.7347 ± 0.0007 Å
• b: 11.5839 ± 0.0009 Å
• c: 14.6847 ± 0.0011 Å
• α: 90°
• β: 90.829 ± 0.001°
• γ: 90°
• Cell volume: 1485.7 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0469
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No