Information card for entry 7025551

Structure parameters

• Common name: NbCl5(N,N'-Dicyclohexylurea)
• Chemical name: NbCl5(N,N'-Dicyclohexylurea)
• Formula: C13 H24 Cl5 N2 Nb O
• Calculated formula: C13 H24 Cl5 N2 Nb O
• SMILES: [Nb](Cl)(Cl)(Cl)(Cl)(Cl)[O]=C(NC1CCCCC1)NC1CCCCC1
• Title of publication: The solid state structure and reactivity of NbCl(5) x (N,N'-dicyclohexylurea) in solution: evidence for co-ordinated urea dehydration to the relevant carbodiimide.
• Authors of publication: Aresta, Michele; Dibenedetto, Angela; Stufano, Paolo; Aresta, Brunella Maria; Maggi, Sabino; Pápai, Imre; Rokob, Tibor András; Gabriele, Bartolo
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 30
• Pages of publication: 6985 - 6992
• a: 10.623 ± 0.004 Å
• b: 12.392 ± 0.005 Å
• c: 15.881 ± 0.004 Å
• α: 90°
• β: 107.286 ± 0.005°
• γ: 90°
• Cell volume: 1996.2 ± 1.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0688
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections included in the refinement: 0.1106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No