Information card for entry 7114847

Structure parameters

• Chemical name: N,N-bis(2-pyridylmethyl)-beta-alanine-oxo-peroxovanadium perchlorate dihydrate
• Formula: C15 H21 Cl N3 O11 V
• Calculated formula: C15 H21 Cl N3 O11 V
• SMILES: [V]1234(OO1)(=O)[O]=C(O)CC[N]3(Cc1cccc[n]41)Cc1cccc[n]21.Cl(=O)(=O)(=O)[O-].O.O
• Title of publication: Towards hydroperoxovanadium complexes: the X-ray crystal structure of a peroxovanadium(v) complex containing a V(O2)(RCO2H)(H2O)2 cluster with hydrogen bond inter-linkages
• Authors of publication: Časný, Marian; Rehder, Dieter
• Journal of publication: Chemical Communications
• Year of publication: 2001
• Journal issue: 10
• Pages of publication: 921
• a: 31.612 ± 0.007 Å
• b: 7.1835 ± 0.0017 Å
• c: 21.29 ± 0.005 Å
• α: 90°
• β: 123.274 ± 0.004°
• γ: 90°
• Cell volume: 4042 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0553
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1079
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No