Information card for entry 7705364

Structure parameters

• Formula: C41 H60 Cl N2 O2 Ti
• Calculated formula: C41 H60 Cl N2 O2 Ti
• SMILES: c1(c(cccc1C(C)C)C(C)C)[N]1=C(C)C=C(C)N(c2c(cccc2C(C)C)C(C)C)[Ti]21(Cl)OC1(CCCCC1)C1C(CCCC1)=[O]2
• Title of publication: Synthesis of compounds with C-P-P and C[double bond, length as m-dash]P-P bond systems based on the phospha-Wittig reaction.
• Authors of publication: Ziółkowska, Aleksandra; Szynkiewicz, Natalia; Pikies, Jerzy; Ponikiewski, Łukasz
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 39
• Pages of publication: 13635 - 13646
• a: 16.9626 ± 0.0009 Å
• b: 11.7424 ± 0.0006 Å
• c: 19.4368 ± 0.001 Å
• α: 90°
• β: 98.64 ± 0.004°
• γ: 90°
• Cell volume: 3827.5 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• 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: 0.1222
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1194
• Weighted residual factors for all reflections included in the refinement: 0.1383
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No