Information card for entry 7054213

Structure parameters

• Formula: C35 H30 Cl2 Cr N O2 P
• Calculated formula: C35 H30 Cl2 Cr N O2 P
• SMILES: [Cr]12345([P](c6ccccc6)(c6ccccc6)c6ccccc6)(C#[O])(C#[O])[c]67[c]1(N(c1ccccc61)CC)[cH]2[cH]3[cH]4[cH]57.ClCCl
• 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: 10.0091 ± 0.0009 Å
• b: 10.7369 ± 0.001 Å
• c: 14.6282 ± 0.0014 Å
• α: 90.88 ± 0.002°
• β: 90.925 ± 0.002°
• γ: 101.742 ± 0.002°
• Cell volume: 1538.7 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0851
• Residual factor for significantly intense reflections: 0.0699
• Weighted residual factors for significantly intense reflections: 0.2109
• Weighted residual factors for all reflections included in the refinement: 0.2249
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No