Information card for entry 4077578

Structure parameters

• Formula: C100 H152 Cl11 K4 N20 Nb6 O6
• Calculated formula: C100 H152 Cl11 K4 N20 Nb6 O6
• SMILES: c1ccc2n1[Nb]134(n5cccc5C2c2n1ccc2)n1cccc1C(c1n3ccc1)c1n4ccc1.[K+].[K+].[N](C)(C)(CC1)[Nb]23([N]1(C)C)(Cl)[Cl][Nb]1([N](C)(C)CC[N]1(C)C)(Cl)([Cl]3)[Cl]2.O1CCCC1.O1CCCC1.O1CCCC1.[Cl-].c1ccc2n1[Nb]134(n5cccc5C2c2n1ccc2)n1cccc1C(c1n3ccc1)c1n4ccc1.[K+].[N](C)(C)(CC1)[Nb]23([N]1(C)C)(Cl)[Cl][Nb]1([N](C)(C)CC[N]1(C)C)(Cl)([Cl]3)[Cl]2.O1CCCC1.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: 44.482 ± 0.004 Å
• b: 12.8 ± 0.001 Å
• c: 26.56 ± 0.002 Å
• α: 90°
• β: 125.204 ± 0.001°
• γ: 90°
• Cell volume: 12356.6 ± 1.7 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1389
• Residual factor for significantly intense reflections: 0.0873
• Weighted residual factors for significantly intense reflections: 0.2237
• Weighted residual factors for all reflections included in the refinement: 0.2512
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No