Information card for entry 1517127

Structure parameters

• Formula: C16 H18 Br2 Nb O4
• Calculated formula: C16 H18 Br2 Nb O4
• SMILES: [Nb]12345678(Br)(Br)([c]9([cH]2[cH]1[cH]5[cH]39)C(=O)OCC)[c]1([cH]4[cH]6[cH]7[cH]81)C(=O)OCC
• 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: 11.8 ± 0.0005 Å
• b: 6.913 ± 0.0007 Å
• c: 20.7381 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1691.7 ± 0.2 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0426
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0635
• Weighted residual factors for all reflections included in the refinement: 0.069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No