Information card for entry 7003056

Structure parameters

• Common name: P-(N-2,6-diisopropylanilino)-cyclopentadienylidene- diphenylphosphorane
• Chemical name: P-(N-2,6-diisopropylanilino)-cyclopentadienylidene- diphenylphosphorane
• Formula: C29 H32 N P
• Calculated formula: C29 H32 N P
• SMILES: C1(C=CC=C1)=P(c1ccccc1)(c1ccccc1)Nc1c(cccc1C(C)C)C(C)C
• Title of publication: P-Amino-cyclopentadienylidene-phosphoranes versus P-cyclopentadienyl-iminophosphoranes—tautomeric protic forms of a new bidentate CpPN ligand system
• Authors of publication: Petrov, Alex R.; Rufanov, Konstantin A.; Ziemer, Burkhard; Neubauer, Petra; Kotov, Vasily V.; Sundermeyer, Jörg
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 7
• Pages of publication: 909 - 915
• a: 9.781 ± 0.002 Å
• b: 23.416 ± 0.002 Å
• c: 10.692 ± 0.003 Å
• α: 90°
• β: 99.73 ± 0.02°
• γ: 90°
• Cell volume: 2413.6 ± 0.9 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• 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: 0.0504
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.1065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No