Information card for entry 1515762

Structure parameters

• Formula: C98 H124 O24 V6
• Calculated formula: C98 H124 O24 V6
• SMILES: [V]12345[O]67[V]89([O]=C(O1)c1ccccc1)([O]=C(C=C(O8)C)C)[O]([V]187([O]4c4c(O1)c(cc(c4)C(C)(C)C)C(C)(C)C)[O]([V]146([O]65[V]57([O]2c2c(O7)c(cc(c2)C(C)(C)C)C(C)(C)C)([O]4c2c(O5)c(cc(c2)C(C)(C)C)C(C)(C)C)[O]([V]26([O]=C(O1)c1ccccc1)(OC(=CC(=[O]2)C)C)[O]=C(O3)c1ccccc1)CC)[O]=C(O9)c1ccccc1)c1c(O8)c(cc(c1)C(C)(C)C)C(C)(C)C)CC
• Title of publication: Low-valent vanadium catecholate clusters
• Authors of publication: Scales, Emma; Sorace, Lorenzo; Dei, Andrea; Caneschi, Andrea; Muryn, Christopher A.; Collison, David; McInnes, Eric J. L.
• Journal of publication: Chemical Science
• Year of publication: 2010
• Journal volume: 1
• Journal issue: 2
• Pages of publication: 221
• a: 11.486 ± 0.004 Å
• b: 28.417 ± 0.011 Å
• c: 14.966 ± 0.005 Å
• α: 90°
• β: 100.286 ± 0.009°
• γ: 90°
• Cell volume: 4806 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.1574
• Residual factor for significantly intense reflections: 0.0778
• Weighted residual factors for significantly intense reflections: 0.1614
• Weighted residual factors for all reflections included in the refinement: 0.1873
• Goodness-of-fit parameter for all reflections included in the refinement: 0.836
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No