Information card for entry 1517125

Structure parameters

• Formula: C24 H18 Cl2 Nb O4
• Calculated formula: C24 H18 Cl2 Nb O4
• SMILES: [Nb]12345678(Cl)(Cl)([cH]9[c]1([cH]6[cH]5[cH]39)C(=O)Oc1ccccc1)[c]1([cH]4[cH]7[cH]2[cH]81)C(=O)Oc1ccccc1
• 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: 6.557 ± 0.0005 Å
• b: 30.1549 ± 0.0016 Å
• c: 11.261 ± 0.0012 Å
• α: 90°
• β: 105.304 ± 0.007°
• γ: 90°
• Cell volume: 2147.6 ± 0.3 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 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 all reflections: 0.0684
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.17
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No