Information card for entry 1517124

Structure parameters

• Formula: C15 H16 Br2 Cl2 O4 V
• Calculated formula: C15 H16 Br2 Cl2 O4 V
• SMILES: Br[V]12345678(Br)([c]9([cH]1[cH]3[cH]5[cH]79)C(=O)OC)[c]1([cH]2[cH]4[cH]6[cH]81)C(=O)OC.ClCCl
• Title of publication: Vanadocene and niobocene dihalides containing electron-withdrawing substituents in the cyclopentadienyl rings: Synthesis, characterization and cytotoxicity
• Authors of publication: Iva Klepalova; Jan Honzicek; Jaromir Vinklarek; Zdenka Padelkova; Lucie Sebestova; Martina Rezacova
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2013
• Journal volume: 402
• Pages of publication: 109 - 115
• a: 10.841 ± 0.0006 Å
• b: 6.875 ± 0.0002 Å
• c: 12.0651 ± 0.0006 Å
• α: 90°
• β: 98.538 ± 0.005°
• γ: 90°
• Cell volume: 889.27 ± 0.07 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 6
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0369
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0698
• Weighted residual factors for all reflections included in the refinement: 0.0736
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No