Information card for entry 4077579

Structure parameters

• Formula: C42 H52 N6 Nb2 O4
• Calculated formula: C42 H52 N6 Nb2 O4
• SMILES: c12C3c4cccn4[Nb]456789%10([O]%11CCCC%11)[cH]%11[c]34[n]7([cH]5[cH]%10%11)[Nb]3457%109([cH]9[cH]5[cH]7[c]%10([n]849)C(c4cccn64)c4cccn34)(n2ccc1)[O]1CCCC1.O1CCCC1.O1CCCC1
• Title of publication: Tri- and Tetravalent and Mixed-Valence Niobium Complexes Supported by a Tripodal Tripyrrolylmethane Trianion
• Authors of publication: Tayebani, Maryam; Conoci, Sabrina; Feghali, Khalil; Gambarotta, Sandro; Yap, Glenn P. A.
• Journal of publication: Organometallics
• Year of publication: 2000
• Journal volume: 19
• Journal issue: 22
• Pages of publication: 4568
• a: 12.688 ± 0.002 Å
• b: 12.908 ± 0.002 Å
• c: 12.607 ± 0.002 Å
• α: 90°
• β: 110.511 ± 0.003°
• γ: 90°
• Cell volume: 1933.8 ± 0.5 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 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: 0.1174
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1203
• Weighted residual factors for all reflections included in the refinement: 0.135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No