Information card for entry 7016179

Structure parameters

• Formula: C29 H37 Cl3 N2 O3 V
• Calculated formula: C29 H37 Cl3 N2 O3 V
• SMILES: c12c(ccc(c1)C(C)(C)C)O[V]13([N](=C2)[C@@H]2CCCC[C@H]2[N]1=Cc1c(ccc(c1)C(C)(C)C)O3)=O.C(Cl)(Cl)Cl.c12c(ccc(c1)C(C)(C)C)O[V]13([N](=C2)[C@H]2CCCC[C@@H]2[N]1=Cc1c(ccc(c1)C(C)(C)C)O3)=O.C(Cl)(Cl)Cl
• Title of publication: Structure and pulsed EPR characterization of N,N'-bis(5-tert-butylsalicylidene)-1,2-cyclohexanediamino-vanadium(iv) oxide and its adducts with propylene oxide.
• Authors of publication: Carter, E.; Fallis, I. A.; Kariuki, B. M.; Morgan, I. R.; Murphy, D. M.; Tatchell, T.; Van Doorslaer, S.; Vinck, E.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 28
• Pages of publication: 7454 - 7462
• a: 10.0144 ± 0.0003 Å
• b: 23.056 ± 0.0009 Å
• c: 13.6218 ± 0.0004 Å
• α: 90°
• β: 109.868 ± 0.002°
• γ: 90°
• Cell volume: 2957.96 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1015
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1295
• Weighted residual factors for all reflections included in the refinement: 0.1496
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No