Information card for entry 4071698

Structure parameters

• Formula: C43 H44 B9 D18 K N3 O P Ti
• Calculated formula: C43 H62 B9 K N3 O P Ti
• SMILES: [Ti]23456([O]=P7(N(C(C)C)C(C)C)[C]1895[BH]5%10%114[BH]4%123[BH]3%132[BH]2%14%15[BH]%161([BH]18%10([BH]85%12[BH]432[BH]%14%1618)[K]123458%10%12%11([c]%117[c]71cccc[c]27[c]13cccc[c]4%111)([CH]1=[CH]5C=C[CH]8=[CH]%101)[CH]1=[CH]%12C=CC=C1)[CH]69%13%15)(N(C)C)N(C)C.c1ccccc1
• Title of publication: Synthesis and Structural Characterization of Group 4 Metal Complexes Bearing Pentavalent Phosphorus-Bridged Ligands [(C13H8)(iPr2N)P(−O)(C2B10H10)]2−and [(C13H9)(iPr2N)P(O)(C2B9H10)]2−
• Authors of publication: Wang, Hong; Shen, Hao; Chan, Hoi-Shan; Xie, Zuowei
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 15
• Pages of publication: 3964
• a: 10.5092 ± 0.0004 Å
• b: 26.7479 ± 0.0011 Å
• c: 17.1051 ± 0.0007 Å
• α: 90°
• β: 100.61 ± 0.001°
• γ: 90°
• Cell volume: 4726 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 9
• 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: 0.0918
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for significantly intense reflections: 0.1711
• Weighted residual factors for all reflections included in the refinement: 0.1936
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No