Information card for entry 4330258

Structure parameters

• Formula: C21 H28 Cl Cu F6 N3 P
• Calculated formula: C21 H28 Cl Cu F6 N3 P
• SMILES: [Cu]12[n]3ccccc3CC[N]31CCC[N]2(CCC3)CCc1ccc(Cl)cc1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Active Site Models for the CuASite of Peptidylglycine α-Hydroxylating Monooxygenase and Dopamine β-Monooxygenase
• Authors of publication: Atsushi Kunishita; Mehmed Z. Ertem; Yuri Okubo; Tetsuro Tano; Hideki Sugimoto; Kei Ohkubo; Nobutaka Fujieda; Shunichi Fukuzumi; Christopher J. Cramer; Shinobu Itoh
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 9465 - 9480
• a: 7.776 ± 0.01 Å
• b: 19.53 ± 0.02 Å
• c: 15.634 ± 0.019 Å
• α: 90°
• β: 95.13 ± 0.05°
• γ: 90°
• Cell volume: 2365 ± 5 ų
• Cell temperature: 153.1 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for all reflections included in the refinement: 0.0566
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No