Information card for entry 7028077

Structure parameters

• Formula: C61 H59 Cl6 N P2 S4 Ti
• Calculated formula: C61 H59 Cl6 N P2 S4 Ti
• SMILES: [Ti]123456(Sc7ccccc7S1)(Sc1ccccc1S2)[c]1([c]3([c]4([c]5([c]61C)C)C)C)C.N(=P(c1ccccc1)(c1ccccc1)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl
• Title of publication: Synthesis and characterisation of derivatives of monocyclopentadienylbis(arene-1,2-dithiolato)titanium(IV); crystal structures of M[Ti(η5-C5Me5)(1,2-S2C6H4)2] [M = Tl or N(PPh3)2]
• Authors of publication: Spence, Malcolm A.; Rosair, Georgina M.; Lindsell, W. Edward
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1998
• Journal issue: 10
• Pages of publication: 1581
• a: 11.473 ± 0.003 Å
• b: 15.545 ± 0.004 Å
• c: 16.778 ± 0.006 Å
• α: 89.08 ± 0.02°
• β: 88.04 ± 0.02°
• γ: 89.859 ± 0.014°
• Cell volume: 2990.2 ± 1.5 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 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: 0.1267
• Residual factor for significantly intense reflections: 0.0646
• Weighted residual factors for all reflections: 0.1893
• Weighted residual factors for significantly intense reflections: 0.1451
• Goodness-of-fit parameter for all reflections: 1.058
• Goodness-of-fit parameter for significantly intense reflections: 1.123
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No