Information card for entry 4322299

Structure parameters

• Formula: C54 H45 Nb O P2 S5
• Calculated formula: C54 H45 Nb O P2 S5
• SMILES: [Nb]12(SS1)(SS2)(Sc1ccccc1)=O.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Monomeric Niobium Persulfide Complexes: The Synthesis and Structural Characterization of Pentagonal-Pyramidal [Ph4P]2[Nb(E)(S2)2(SPh)] (E = O, S) Complexes
• Authors of publication: Jung Woo Park; Sang Man Koo
• Journal of publication: Inorganic Chemistry
• Year of publication: 1999
• Journal volume: 38
• Pages of publication: 4898 - 4900
• a: 10.853 ± 0.002 Å
• b: 10.976 ± 0.001 Å
• c: 21.641 ± 0.003 Å
• α: 103.58 ± 0.01°
• β: 95.55 ± 0.01°
• γ: 101.42 ± 0.01°
• Cell volume: 2428.3 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0494
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for all reflections: 0.1001
• Weighted residual factors for significantly intense reflections: 0.0964
• Goodness-of-fit parameter for all reflections: 1.126
• Goodness-of-fit parameter for significantly intense reflections: 1.175
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No