Information card for entry 7714888

Structure parameters

• Formula: C14 H21 Cl2 N3 O Zn
• Calculated formula: C14 H21 Cl2 N3 O Zn
• SMILES: [Zn]1(Cl)(Cl)[N](=Cc2ccc(C)cc2O1)CCN1CC[NH2+]CC1
• Title of publication: Comparative analysis of Zn(II)-complexes as model metalloenzymes for mimicking Jack bean urease.
• Authors of publication: Ghanta, Rinku; Chowdhury, Tania; Ghosh, Avik; Das, Avijit K.; Chattopadhyay, Tanmay
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 5
• Pages of publication: 2373 - 2385
• a: 9.7511 ± 0.0011 Å
• b: 18.385 ± 0.002 Å
• c: 10.2906 ± 0.0011 Å
• α: 90°
• β: 113.811 ± 0.003°
• γ: 90°
• Cell volume: 1687.8 ± 0.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0553
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1463
• Weighted residual factors for all reflections included in the refinement: 0.1464
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No