Information card for entry 7054518

Structure parameters

• Formula: C30 H36 N2 O3 S2 Ti2
• Calculated formula: C30 H36 N2 O3 S2 Ti2
• SMILES: [Ti]12345678(O[Ti]9%10%11%12%13%14%15%16(N=C=S)([cH]%17[cH]%12[cH]%11[cH]9[cH]%10%17)[cH]9[cH]%13[cH]%16[cH]%15[cH]%149)(N=C=S)([cH]9[cH]1[cH]5[cH]3[cH]69)[cH]1[cH]8[cH]2[cH]7[cH]41.O1CCCC1.O1CCCC1
• Title of publication: Titanocene(iii) pseudohalides: an ESR and structural study
• Authors of publication: Křižan, Martin; Honzíček, Jan; Vinklárek, Jaromír; Růžičková, Zdeňka; Erben, Milan
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 1
• Pages of publication: 576
• a: 9.842 ± 0.0005 Å
• b: 19.9841 ± 0.0014 Å
• c: 15.283 ± 0.0013 Å
• α: 90°
• β: 99.947 ± 0.007°
• γ: 90°
• Cell volume: 2960.7 ± 0.4 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 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: 0.0806
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.172
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No