Information card for entry 7054521

Structure parameters

• Formula: C47 H60 N6 Si4 Ti2
• Calculated formula: C47 H60 N6 Si4 Ti2
• SMILES: [Ti]123456789([N]#CC(=C=N[Ti]%10%11%12%13%14%15%16%17([N]#CC(=C=N1)C#N)([c]1([Si](C)(C)C)[cH]%10[cH]%12[cH]%15[cH]%141)[c]1([cH]%11[cH]%16[cH]%17[cH]%131)[Si](C)(C)C)C#N)([cH]1[cH]5[cH]3[c]2([Si](C)(C)C)[cH]41)[c]1([cH]6[cH]7[cH]9[cH]81)[Si](C)(C)C.c1cccc(c1)C
• 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: 11.475 ± 0.0006 Å
• b: 11.6289 ± 0.001 Å
• c: 18.8461 ± 0.0013 Å
• α: 92.434 ± 0.007°
• β: 99.597 ± 0.005°
• γ: 96.7 ± 0.005°
• Cell volume: 2457.8 ± 0.3 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0702
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.1055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No