Information card for entry 4330257

Structure parameters

• Formula: C16 H27 B Cu F4 N6
• Calculated formula: C16 H27 B Cu F4 N6
• SMILES: [Cu]12([n]3c(CC[N]41CCC[N]2(CCC4)C(C)C)cccc3)N=N#N.[B](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: 7.4111 ± 0.0005 Å
• b: 14.7331 ± 0.001 Å
• c: 9.2356 ± 0.0006 Å
• α: 90°
• β: 98.9413 ± 0.0018°
• γ: 90°
• Cell volume: 996.17 ± 0.12 ų
• Cell temperature: 113 K
• Ambient diffraction temperature: 113 K
• Number of distinct elements: 6
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for all reflections included in the refinement: 0.0732
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No