Information card for entry 7113702

Structure parameters

• Common name: Compound 2
• Formula: C31 H59 Cl3 Cr N O P2
• Calculated formula: C31 H59 Cl3 Cr N O P2
• SMILES: [Cr]12(Cl)(Cl)(Cl)[P](CC[NH]2CC[P]1(C1CCCCC1)C1CCCCC1)(C1CCCCC1)C1CCCCC1.C(=O)(C)C
• Title of publication: Novel Cr-PNP complexes as catalysts for the trimerisation of ethylene
• Authors of publication: McGuinness, David S.; Wasserscheid, Peter; Keim, Wilhelm; Hu, Chunhua; Englert, Ulli; Dixon, John T.; Grove, Cronje
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2003
• Journal issue: 3
• Pages of publication: 334 - 335
• a: 10.34 ± 0.003 Å
• b: 16.2779 ± 0.0011 Å
• c: 21.3434 ± 0.0018 Å
• α: 90°
• β: 90.757 ± 0.013°
• γ: 90°
• Cell volume: 3592.1 ± 1.1 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0917
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1279
• Weighted residual factors for all reflections included in the refinement: 0.1399
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7103956
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No