Information card for entry 4318404

Structure parameters

• Formula: C27 H33 N2 O5 V
• Calculated formula: C27 H33 N2 O5 V
• SMILES: O.[V]123(=O)(Oc4c(C=[N]3Cc3[n]2cccc3)cccc4)Oc2cc(cc(c2O1)C(C)(C)C)C(C)(C)C
• Title of publication: A Family of Vanadate Esters of Monoionized and Diionized Aromatic 1,2-Diols: Synthesis, Structure, and Redox Activity
• Authors of publication: Bharat Baruah; Samir Das; Animesh Chakravorty
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 4502 - 4508
• a: 9.382 ± 0.007 Å
• b: 11.617 ± 0.005 Å
• c: 23.979 ± 0.011 Å
• α: 90°
• β: 97.31 ± 0.05°
• γ: 90°
• Cell volume: 2592 ± 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: 0.1076
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for all reflections: 0.1944
• Weighted residual factors for significantly intense reflections: 0.1402
• Goodness-of-fit parameter for all reflections: 1.079
• Goodness-of-fit parameter for significantly intense reflections: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No