Information card for entry 1512903

Structure parameters

• Common name: (4) Nb(cat)2(cat-H)(py)
• Formula: C38 H32 N4 Nb O6
• Calculated formula: C38 H32 N4 Nb O6
• SMILES: [Nb]123(Oc4ccccc4O1)(Oc1ccccc1O2)(Oc1ccccc1O3)[n]1ccccc1.n1ccccc1.c1cccnc1.n1ccccc1
• Title of publication: Catechol derivatives of Group 4 and 5 compounds
• Authors of publication: Timothy J. Boyle; Louis J. Tribby; Todd M. Alam; Scott D. Bunge; Gregory P. Holland
• Journal of publication: Polyhedron
• Year of publication: 2005
• Journal volume: 24
• Journal issue: 10
• Pages of publication: 1143 - 1152
• a: 9.9941 ± 0.0012 Å
• b: 10.3747 ± 0.0012 Å
• c: 31.784 ± 0.004 Å
• α: 90°
• β: 97.73 ± 0.002°
• γ: 90°
• Cell volume: 3265.6 ± 0.7 ų
• Cell temperature: 168 ± 2 K
• Ambient diffraction temperature: 168 ± 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 all reflections: 0.0724
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.1196
• 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