Information card for entry 7054517

Structure parameters

• Formula: C32 H28 N6 O Ti2
• Calculated formula: C32 H28 N6 O Ti2
• 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: 13.8001 ± 0.001 Å
• b: 14.107 ± 0.0008 Å
• c: 14.966 ± 0.001 Å
• α: 90°
• β: 93.4 ± 0.005°
• γ: 90°
• Cell volume: 2908.4 ± 0.3 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• 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: 0.096
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.161
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No