Information card for entry 1540401

Structure parameters

• Formula: C12 H11 B Cl3 N6 P3 Ti
• Calculated formula: C12 H11 B Cl3 N6 P3 Ti
• SMILES: [Ti]12(Cl)(Cl)(Cl)[n]3n(cpc3)[B](n3cpc[n]13)(n1cpc[n]21)c1ccccc1
• Title of publication: The first scorpionate ligand based on diazaphosphole.
• Authors of publication: Mlateček, Martin; Dostál, Libor; Růžičková, Zdeňka; Honzíček, Jan; Holubová, Jana; Erben, Milan
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 46
• Pages of publication: 20242 - 20253
• a: 8.281 ± 0.0004 Å
• b: 10.292 ± 0.0003 Å
• c: 11.4621 ± 0.001 Å
• α: 90°
• β: 102.607 ± 0.005°
• γ: 90°
• Cell volume: 953.34 ± 0.1 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 7
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0256
• Residual factor for significantly intense reflections: 0.0219
• Weighted residual factors for significantly intense reflections: 0.0546
• Weighted residual factors for all reflections included in the refinement: 0.0572
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No