Information card for entry 7115822

Structure parameters

• Formula: C29 H31 Cl2 N3 O2 Pd
• Calculated formula: C29 H31 Cl2 N3 O2 Pd
• SMILES: [Pd]1([N](=c2c(=[N]1c1ccc(cc1)C)cc(c(c2)Nc1ccc(cc1)C)O)c1ccc(cc1)C)(Cl)Cl.OCC
• Title of publication: Metal ion promoted tautomerization and C-N bond cleavage: conversion of catechol to a p-benzoquinone derivative
• Authors of publication: Pinaki Saha; Amit Saha Roy; Thomas Weyhermuller; Prasanta Ghosh
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 13073
• a: 10.792 ± 0.002 Å
• b: 11.159 ± 0.002 Å
• c: 12.17 ± 0.002 Å
• α: 100.53 ± 0.02°
• β: 90.62 ± 0.02°
• γ: 104.71 ± 0.02°
• Cell volume: 1391.2 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0547
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1257
• Weighted residual factors for all reflections included in the refinement: 0.1309
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No