Information card for entry 8100443

Structure parameters

• Formula: C38 H46 N6 O2 Zr
• Calculated formula: C38 H46 N6 O2 Zr
• SMILES: [Zr]1234(N(c5[n]1c(ccc5)C)Cc1ccccc1)(N(c1[n]2c(ccc1)C)Cc1ccccc1)([O]=C1N3CCCCC1)[O]=C1N4CCCCC1
• Title of publication: Crystal structure of bis[2-(benzylamino)-6-methylpyridinato]-bis(hexahydro- 2-azepinato)zirconium(IV), C~38~H~46~N~6~O~2~Zr
• Authors of publication: Kempe, Rhett; Hillebrand, Gerhard
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2003
• Journal volume: 218
• Journal issue: 4
• Pages of publication: 464 - 466
• a: 13.575 ± 0.003 Å
• b: 15.903 ± 0.003 Å
• c: 17.404 ± 0.003 Å
• α: 90°
• β: 106.85 ± 0.03°
• γ: 90°
• Cell volume: 3595.9 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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 significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1145
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No