Information card for entry 4322300

Structure parameters

• Formula: C54 H45 Nb P2 S6
• Calculated formula: C54 H45 Nb P2 S6
• SMILES: [Nb]12(=S)(SS1)(SS2)Sc1ccccc1.[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: 10.821 ± 0.005 Å
• b: 21.559 ± 0.008 Å
• c: 21.273 ± 0.007 Å
• α: 90°
• β: 94.23 ± 0.03°
• γ: 90°
• Cell volume: 4949 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1384
• Residual factor for significantly intense reflections: 0.0646
• Weighted residual factors for all reflections: 0.176
• Weighted residual factors for significantly intense reflections: 0.135
• Goodness-of-fit parameter for all reflections: 1.06
• Goodness-of-fit parameter for significantly intense reflections: 1.156
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No