Information card for entry 4062550

Structure parameters

• Formula: C48 H63 N3 Zr
• Calculated formula: C48 H63 N3 Zr
• SMILES: [Zr]123456(N([CH]2=[C]3(C4c2ccccc2)C)C2CCCCC2)N([CH]5=[C]6(C(c2ccccc2)C(N1C1CCCCC1)\C(=C\c1ccccc1)C)C)C1CCCCC1
• Title of publication: Synthesis and Structure of the First Homoleptic 1-Aza-1,3-diene Titanium Complex: A Tightrope Walk between Ligand Coordination and Ligand Coupling
• Authors of publication: Scholz, Joachim; Kahlert, Steffen; Görls, Helmar
• Journal of publication: Organometallics
• Year of publication: 2004
• Journal volume: 23
• Journal issue: 7
• Pages of publication: 1594 - 1603
• a: 9.098 ± 0.003 Å
• b: 12.335 ± 0.002 Å
• c: 19.761 ± 0.004 Å
• α: 107.14 ± 0.01°
• β: 92.21 ± 0.01°
• γ: 98.62 ± 0.01°
• Cell volume: 2087.2 ± 0.9 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No