Crystallography Open Database
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| 4512489 | CIF | C20 H16 Br Fe N5 | C 1 2/c 1 | 16.847; 13.0275; 16.3223 90; 96.25; 90 | 3561 | Tseng, Kuei-Nin T.; Kampf, Jeff W.; Szymczak, Nathaniel K. Regulation of Iron-Catalyzed Olefin Hydroboration by Ligand Modifications at a Remote Site ACS Catalysis, 2015, 5, 411 |
| 4512490 | CIF | C25 H24 F3 Fe N5 O4 S | P 1 | 8.4756; 8.8071; 18.6806 99.732; 90.796; 112.598 | 1264.06 | Tseng, Kuei-Nin T.; Kampf, Jeff W.; Szymczak, Nathaniel K. Regulation of Iron-Catalyzed Olefin Hydroboration by Ligand Modifications at a Remote Site ACS Catalysis, 2015, 5, 411 |
| 4512491 | CIF | C23 H19 F6 Fe N5 O6 S2 | P -1 | 10.7036; 12.1278; 12.2733 66.351; 73.133; 69.747 | 1347.8 | Tseng, Kuei-Nin T.; Kampf, Jeff W.; Szymczak, Nathaniel K. Regulation of Iron-Catalyzed Olefin Hydroboration by Ligand Modifications at a Remote Site ACS Catalysis, 2015, 5, 411 |
| 4512510 | CIF | C40 H36 Cl2 F3 N3 O7 P Re S | P 1 21/n 1 | 12.089; 9.0476; 36.982 90; 91.534; 90 | 4043.5 | Liu, Jinyong; Choe, Jong Kwon; Wang, Yin; Shapley, John R.; Werth, Charles J.; Strathmann, Timothy J. Bioinspired Complex-Nanoparticle Hybrid Catalyst System for Aqueous Perchlorate Reduction: Rhenium Speciation and Its Influence on Catalyst Activity ACS Catalysis, 2015, 5, 511 |
| 4512511 | CIF | C55 H46 F3 N2 O7 P2 Re S | P 21 21 21 | 11.209; 11.6194; 37.5809 90; 90; 90 | 4894.6 | Liu, Jinyong; Choe, Jong Kwon; Wang, Yin; Shapley, John R.; Werth, Charles J.; Strathmann, Timothy J. Bioinspired Complex-Nanoparticle Hybrid Catalyst System for Aqueous Perchlorate Reduction: Rhenium Speciation and Its Influence on Catalyst Activity ACS Catalysis, 2015, 5, 511 |
| 4512512 | CIF | C37 H56 Co N3 Si | P 1 21/n 1 | 17.8016; 12.0498; 18.7953 90; 117.63; 90 | 3571.93 | Palmer, W. Neil; Diao, Tianning; Pappas, Iraklis; Chirik, Paul J. High-Activity Cobalt Catalysts for Alkene Hydroboration with Electronically Responsive Terpyridine and α-Diimine Ligands ACS Catalysis, 2015, 5, 622 |
| 4512513 | CIF | C31 H45 Co N2 | C 1 2/c 1 | 16.1764; 9.2233; 18.8751 90; 92.623; 90 | 2813.2 | Palmer, W. Neil; Diao, Tianning; Pappas, Iraklis; Chirik, Paul J. High-Activity Cobalt Catalysts for Alkene Hydroboration with Electronically Responsive Terpyridine and α-Diimine Ligands ACS Catalysis, 2015, 5, 622 |
| 4512514 | CIF | C38 H57 Co N2 | C 1 2/c 1 | 38.978; 10.046; 18.259 90; 104.3; 90 | 6928 | Palmer, W. Neil; Diao, Tianning; Pappas, Iraklis; Chirik, Paul J. High-Activity Cobalt Catalysts for Alkene Hydroboration with Electronically Responsive Terpyridine and α-Diimine Ligands ACS Catalysis, 2015, 5, 622 |
| 4512515 | CIF | C19 H22 Co N3 Si | P 1 21/n 1 | 11.086; 19.096; 16.774 90; 94.52; 90 | 3540 | Palmer, W. Neil; Diao, Tianning; Pappas, Iraklis; Chirik, Paul J. High-Activity Cobalt Catalysts for Alkene Hydroboration with Electronically Responsive Terpyridine and α-Diimine Ligands ACS Catalysis, 2015, 5, 622 |
| 4512516 | CIF | C14 H21 Cl Co N2 Si | R -3 :H | 31.103; 31.103; 9.4729 90; 90; 120 | 7936.3 | Palmer, W. Neil; Diao, Tianning; Pappas, Iraklis; Chirik, Paul J. High-Activity Cobalt Catalysts for Alkene Hydroboration with Electronically Responsive Terpyridine and α-Diimine Ligands ACS Catalysis, 2015, 5, 622 |
| 4512529 | CIF | C45 H40 F4 N3 O P Ru | P 21 21 21 | 13.869; 16.834; 16.985 90; 90; 90 | 3965.5 | McKay, David; Riddlestone, Ian M.; Macgregor, Stuart A.; Mahon, Mary F.; Whittlesey, Michael K. Mechanistic Study of Ru-NHC-Catalyzed Hydrodefluorination of Fluoropyridines: The Influence of the NHC on the Regioselectivity of C‒F Activation and Chemoselectivity of C‒F versus C‒H Bond Cleavage ACS Catalysis, 2015, 5, 776 |
| 4512584 | CIF | C12 H20 Cl N3 Ni | P c a 21 | 16.1973; 9.2551; 18.251 90; 90; 90 | 2736 | Pérez García, Pablo M.; Ren, Peng; Scopelliti, Rosario; Hu, Xile Nickel-Catalyzed Direct Alkylation of Terminal Alkynes at Room Temperature: A Hemilabile Pincer Ligand Enhances Catalytic Activity ACS Catalysis, 2015, 5, 1164 |
| 4512585 | CIF | C20 H25 N3 Ni | P 1 21/n 1 | 9.7694; 14.6639; 12.8939 90; 100.806; 90 | 1814.4 | Pérez García, Pablo M.; Ren, Peng; Scopelliti, Rosario; Hu, Xile Nickel-Catalyzed Direct Alkylation of Terminal Alkynes at Room Temperature: A Hemilabile Pincer Ligand Enhances Catalytic Activity ACS Catalysis, 2015, 5, 1164 |
| 4512586 | CIF | C144 H154 B2 Fe3 O13 P8 | P -1 | 14.7034; 15.3502; 30.5317 81.607; 77.192; 79.041 | 6558.1 | Bertini, Federica; Mellone, Irene; Ienco, Andrea; Peruzzini, Maurizio; Gonsalvi, Luca Iron(II) Complexes of the Linearrac-Tetraphos-1 Ligand as Efficient Homogeneous Catalysts for Sodium Bicarbonate Hydrogenation and Formic Acid Dehydrogenation ACS Catalysis, 2015, 5, 1254 |
| 4512587 | CIF | C42 H44 Fe P4 | P -1 | 11.3961; 11.8042; 14.9611 88.014; 81.462; 63.904 | 1786.33 | Bertini, Federica; Mellone, Irene; Ienco, Andrea; Peruzzini, Maurizio; Gonsalvi, Luca Iron(II) Complexes of the Linearrac-Tetraphos-1 Ligand as Efficient Homogeneous Catalysts for Sodium Bicarbonate Hydrogenation and Formic Acid Dehydrogenation ACS Catalysis, 2015, 5, 1254 |
| 4512588 | CIF | C49 H58 B F4 Fe N P4 | P -1 | 11.6311; 12.2422; 18.0737 104.224; 98.681; 106.392 | 2325.12 | Bertini, Federica; Mellone, Irene; Ienco, Andrea; Peruzzini, Maurizio; Gonsalvi, Luca Iron(II) Complexes of the Linearrac-Tetraphos-1 Ligand as Efficient Homogeneous Catalysts for Sodium Bicarbonate Hydrogenation and Formic Acid Dehydrogenation ACS Catalysis, 2015, 5, 1254 |
| 4512589 | CIF | C66 H63 B Fe P4 | P -1 | 12.4918; 13.5351; 19.2058 92.091; 105.612; 94.273 | 3113.4 | Bertini, Federica; Mellone, Irene; Ienco, Andrea; Peruzzini, Maurizio; Gonsalvi, Luca Iron(II) Complexes of the Linearrac-Tetraphos-1 Ligand as Efficient Homogeneous Catalysts for Sodium Bicarbonate Hydrogenation and Formic Acid Dehydrogenation ACS Catalysis, 2015, 5, 1254 |
| 4512590 | CIF | C103 H117 B4 F16 Fe2 N7 P8 | C 1 2/c 1 | 33.6116; 14.8734; 20.7957 90; 105.833; 90 | 10001.7 | Bertini, Federica; Mellone, Irene; Ienco, Andrea; Peruzzini, Maurizio; Gonsalvi, Luca Iron(II) Complexes of the Linearrac-Tetraphos-1 Ligand as Efficient Homogeneous Catalysts for Sodium Bicarbonate Hydrogenation and Formic Acid Dehydrogenation ACS Catalysis, 2015, 5, 1254 |
| 4512815 | CIF | C58 H58 B2 F8 N2 Ni P4 | P 1 21/n 1 | 9.2602; 20.7179; 14.2353 90; 97.2; 90 | 2709.5 | Brown, Houston J. S.; Wiese, Stefan; Roberts, John A. S.; Bullock, R. Morris; Helm, Monte L. Electrocatalytic Hydrogen Production by [Ni(7PPh2NH)2]2+: Removing the Distinction Between Endo- and Exo-Protonation Sites ACS Catalysis, 2015, 5, 2116 |
| 4512816 | CIF | C38 H44 B2 Cl4 F14 N2 Ni O4 P4 | P -1 | 10.3197; 13.2465; 19.7249 94.91; 101.046; 109.554 | 2460.92 | Brown, Houston J. S.; Wiese, Stefan; Roberts, John A. S.; Bullock, R. Morris; Helm, Monte L. Electrocatalytic Hydrogen Production by [Ni(7PPh2NH)2]2+: Removing the Distinction Between Endo- and Exo-Protonation Sites ACS Catalysis, 2015, 5, 2116 |
| 4512822 | CIF | C31 H32 B2 N2 O2 | P -1 | 9.5673; 12.0514; 12.4802 85.896; 77.575; 73.572 | 1347.8 | Guo, Xi; Nelson, Amanda K.; Slebodnick, Carla; Santos, Webster L. Regio- and Chemoselective Diboration of Allenes with Unsymmetrical Diboron: Formation of Vinyl and Allyl Boronic Acid Derivatives ACS Catalysis, 2015, 2172 |
| 4512852 | CIF | C58 H81 F12 Fe2 N9 O18 S4 | P 21 21 21 | 16.9742; 17.1155; 50.282 90; 90; 90 | 14608 | Lyakin, Oleg Y.; Zima, Alexandra M.; Samsonenko, Denis G.; Bryliakov, Konstantin P.; Talsi, Evgenii P. EPR Spectroscopic Detection of the Elusive FeV═O Intermediates in Selective Catalytic Oxofunctionalizations of Hydrocarbons Mediated by Biomimetic Ferric Complexes ACS Catalysis, 2015, 5, 2702 |
| 4512854 | CIF | C31 H27 F3 N2 O4 S | P -1 | 9.4555; 12.671; 13.141 89.372; 83.024; 70.301 | 1470.6 | Ghorai, Debasish; Choudhury, Joyanta Rhodium(III)‒N-Heterocyclic Carbene-Driven Cascade C‒H Activation Catalysis ACS Catalysis, 2015, 5, 2692 |
| 4512855 | CIF | C45 H31 F3 N2 O3 S | P -1 | 10.6172; 12.7911; 14.6372 102.793; 106.868; 96.17 | 1823.39 | Ghorai, Debasish; Choudhury, Joyanta Rhodium(III)‒N-Heterocyclic Carbene-Driven Cascade C‒H Activation Catalysis ACS Catalysis, 2015, 5, 2692 |
| 4512856 | CIF | C12 H10 N2 Ni S2 | P 1 21/c 1 | 12.301; 5.883; 8.098 90; 95.547; 90 | 583.3 | Das, Amit; Han, Zhiji; Brennessel, William W.; Holland, Patrick L.; Eisenberg, Richard Nickel Complexes for Robust Light-Driven and Electrocatalytic Hydrogen Production from Water ACS Catalysis, 2015, 5, 1397 |
| 4512857 | CIF | C20 H36 N2 Ni O4 S6 | P -1 | 8.3237; 11.0567; 15.928 92.197; 99.883; 94.145 | 1438.4 | Das, Amit; Han, Zhiji; Brennessel, William W.; Holland, Patrick L.; Eisenberg, Richard Nickel Complexes for Robust Light-Driven and Electrocatalytic Hydrogen Production from Water ACS Catalysis, 2015, 5, 1397 |
| 4512930 | CIF | C10 H17 N O3 | P 21 21 21 | 9.8502; 13.6853; 16.4912 90; 90; 90 | 2223.1 | Bae, Han Yong; Song, Choong Eui Unprecedented Hydrophobic Amplification in Noncovalent Organocatalysis “on Water”: Hydrophobic Chiral Squaramide Catalyzed Michael Addition of Malonates to Nitroalkenes ACS Catalysis, 2015, 5, 3613 |
| 4512945 | CIF | C36 H52 Br Co N2 O2 | P 1 | 10.795; 12.6416; 14.6957 65.979; 89.9734; 71.994 | 1723.83 | North, Michael; Quek, Sophie C. Z.; Pridmore, Natalie E.; Whitwood, Adrian C.; Wu, Xiao Aluminum(salen) Complexes as Catalysts for the Kinetic Resolution of Terminal Epoxides via CO2Coupling ACS Catalysis, 2015, 5, 3398 |
| 4512946 | CIF | C16 H12 F3 N O2 | P -1 | 8.167; 8.306; 10.825 91.64; 99.308; 92.741 | 723.3 | Albaladejo, María José; Alonso, Francisco; González-Soria, María José Synthetic and Mechanistic Studies on the Solvent-Dependent Copper-Catalyzed Formation of Indolizines and Chalcones ACS Catalysis, 2015, 5, 3446 |
| 4512947 | CIF | Bi4 Na20.72 O213.36 W36 Zn8 | P 1 21/n 1 | 13.234; 17.661; 20.966 90; 93.12; 90 | 4893 | Amanchi, Srinivasa Rao; Khenkin, Alexander M.; Diskin-Posner, Yael; Neumann, Ronny Bismuth-Substituted “Sandwich” Type Polyoxometalate Catalyst for Activation of Peroxide: Umpolung of the Peroxo Intermediate and Change of Chemoselectivity ACS Catalysis, 2015, 5, 3336 |
| 4512948 | CIF | Bi2 Na4 O98.55 W18 Zn6 | P n n m | 16.187; 19.43; 14.641 90; 90; 90 | 4604.8 | Amanchi, Srinivasa Rao; Khenkin, Alexander M.; Diskin-Posner, Yael; Neumann, Ronny Bismuth-Substituted “Sandwich” Type Polyoxometalate Catalyst for Activation of Peroxide: Umpolung of the Peroxo Intermediate and Change of Chemoselectivity ACS Catalysis, 2015, 5, 3336 |
| 4513027 | CIF | C23 H24 Br N O | P 21 21 21 | 7.2425; 15.4541; 17.01 90; 90; 90 | 1903.9 | Hu, Haoxiang; Meng, Chunna; Dong, Yun; Li, Xin; Ye, Jinxing Catalytic Asymmetric Formal Aza-Diels–Alder Reactions of α,β-Unsaturated Ketones and 3H-Indoles ACS Catalysis, 2015, 5, 3700 |
| 4513028 | CIF | C15 H B Br3 F18 N6 Tl | P -1 | 9.4814; 10.765; 13.9827 111.406; 92.343; 99.301 | 1303.49 | Gava, Riccardo; Olmos, Andrea; Noverges, Bárbara; Varea, Teresa; Álvarez, Eleuterio; Belderrain, Tomás R.; Caballero, Ana; Asensio, Gregorio; Pérez, Pedro J. Discovering Copper for Methane C–H Bond Functionalization ACS Catalysis, 2015, 5, 3726 |
| 4513029 | CIF | C17 H4 B Br3 Cu F18 N7 | C 1 2/c 1 | 21.9569; 16.6067; 17.0174 90; 105.863; 90 | 5968.8 | Gava, Riccardo; Olmos, Andrea; Noverges, Bárbara; Varea, Teresa; Álvarez, Eleuterio; Belderrain, Tomás R.; Caballero, Ana; Asensio, Gregorio; Pérez, Pedro J. Discovering Copper for Methane C–H Bond Functionalization ACS Catalysis, 2015, 5, 3726 |
| 4513030 | CIF | C19 H9 Ag B Br3 F18 N6 O | P -1 | 9.5396; 12.6988; 12.9452 100.867; 94.371; 98.592 | 1514 | Gava, Riccardo; Olmos, Andrea; Noverges, Bárbara; Varea, Teresa; Álvarez, Eleuterio; Belderrain, Tomás R.; Caballero, Ana; Asensio, Gregorio; Pérez, Pedro J. Discovering Copper for Methane C–H Bond Functionalization ACS Catalysis, 2015, 5, 3726 |
| 4513043 | CIF | C24 H20 N4 O5 Ru S | P -1 | 8.7507; 10.3497; 14.1618 79.212; 73.228; 77.234 | 1187.17 | Wang, Ying; Duan, Lele; Wang, Lei; Chen, Hong; Sun, Junliang; Sun, Licheng; Ahlquist, Mårten S. G. Alkene Epoxidation Catalysts [Ru(pdc)(tpy)] and [Ru(pdc)(pybox)] Revisited: Revealing a Unique RuIV═O Structure from a Dimethyl Sulfoxide Coordinating Complex ACS Catalysis, 2015, 5, 3966 |
| 4513044 | CIF | C45 H57 Cl F N2 O3 P Ru | P -1 | 9.25; 10.543; 21.668 84.919; 89.766; 81.66 | 2082.5 | Guidone, Stefano; Songis, Olivier; Falivene, Laura; Nahra, Fady; Slawin, Alexandra M. Z.; Jacobsen, Heiko; Cavallo, Luigi; Cazin, Catherine S. J. Ruthenium Olefin Metathesis Catalysts Containing Fluoride ACS Catalysis, 2015, 5, 3932 |
| 4513045 | CIF | C45 H57 F2 N2 O3 P Ru | P -1 | 9.123; 10.569; 21.751 94.901; 90.209; 99.166 | 2062.6 | Guidone, Stefano; Songis, Olivier; Falivene, Laura; Nahra, Fady; Slawin, Alexandra M. Z.; Jacobsen, Heiko; Cavallo, Luigi; Cazin, Catherine S. J. Ruthenium Olefin Metathesis Catalysts Containing Fluoride ACS Catalysis, 2015, 5, 3932 |
| 4513186 | CIF | C49 H47 Cl F6 N2 P2 Ru | P -1 | 11.185; 12.2337; 15.712 87.763; 85.343; 75.988 | 2078.7 | Xie, Xiaoke; Huynh, Han Vinh Tunable Dehydrogenative Amidation versus Amination Using a Single Ruthenium-NHC Catalyst ACS Catalysis, 2015, 5, 4143 |
| 4513187 | CIF | C45 H47 Cl F6 N2 P2 Ru | C 1 c 1 | 18.524; 15.304; 14.862 90; 98.269; 90 | 4169.4 | Xie, Xiaoke; Huynh, Han Vinh Tunable Dehydrogenative Amidation versus Amination Using a Single Ruthenium-NHC Catalyst ACS Catalysis, 2015, 5, 4143 |
| 4513215 | CIF | C32 H28 B Fe P | P 21 21 21 | 7.8373; 11.1807; 28.7574 90; 90; 90 | 2519.91 | Holstein, Philipp M.; Vogler, Maria; Larini, Paolo; Pilet, Guillaume; Clot, Eric; Baudoin, Olivier Efficient Pd0-Catalyzed Asymmetric Activation of Primary and Secondary C‒H Bonds Enabled by Modular Binepine Ligands and Carbonate Bases ACS Catalysis, 2015, 5, 4300 |
| 4513216 | CIF | C20 H25 N | P 1 21 1 | 8.4925; 18.0565; 21.7726 90; 92.034; 90 | 3336.61 | Holstein, Philipp M.; Vogler, Maria; Larini, Paolo; Pilet, Guillaume; Clot, Eric; Baudoin, Olivier Efficient Pd0-Catalyzed Asymmetric Activation of Primary and Secondary C‒H Bonds Enabled by Modular Binepine Ligands and Carbonate Bases ACS Catalysis, 2015, 5, 4300 |
| 4513217 | CIF | C18 H21 N | P -1 | 7.6079; 9.9255; 10.7036 113.746; 100.964; 95.416 | 713.05 | Holstein, Philipp M.; Vogler, Maria; Larini, Paolo; Pilet, Guillaume; Clot, Eric; Baudoin, Olivier Efficient Pd0-Catalyzed Asymmetric Activation of Primary and Secondary C–H Bonds Enabled by Modular Binepine Ligands and Carbonate Bases ACS Catalysis, 2015, 5, 4300 |
| 4513218 | CIF | C25 H29 Fe N O | P 21 21 21 | 10.843; 12.6988; 15.1797 90; 90; 90 | 2090.14 | Holstein, Philipp M.; Vogler, Maria; Larini, Paolo; Pilet, Guillaume; Clot, Eric; Baudoin, Olivier Efficient Pd0-Catalyzed Asymmetric Activation of Primary and Secondary C‒H Bonds Enabled by Modular Binepine Ligands and Carbonate Bases ACS Catalysis, 2015, 5, 4300 |
| 4513219 | CIF | C43 H38 N O3.5 P Pd S | P 41 21 2 | 14.5165; 14.5165; 37.1387 90; 90; 90 | 7826.2 | Holstein, Philipp M.; Vogler, Maria; Larini, Paolo; Pilet, Guillaume; Clot, Eric; Baudoin, Olivier Efficient Pd0-Catalyzed Asymmetric Activation of Primary and Secondary C–H Bonds Enabled by Modular Binepine Ligands and Carbonate Bases ACS Catalysis, 2015, 5, 4300 |
| 4513383 | CIF | C72 H78 N4 O11 Ti2 | P 43 21 2 | 12.3687; 12.3687; 44.436 90; 90; 90 | 6798 | Talsi, Evgenii P.; Rybalova, Tatyana V.; Bryliakov, Konstantin P. Isoinversion Behavior in the Enantioselective Oxidations of Pyridylmethylthiobenzimidazoles to Chiral Proton Pump Inhibitors on Titanium Salalen Complexes ACS Catalysis, 2015, 5, 4673 |
| 4513384 | CIF | C76 H78 N4 O11 Ti2 | P 31 2 1 | 19.0457; 19.0457; 41.0671 90; 90; 120 | 12900.9 | Talsi, Evgenii P.; Rybalova, Tatyana V.; Bryliakov, Konstantin P. Isoinversion Behavior in the Enantioselective Oxidations of Pyridylmethylthiobenzimidazoles to Chiral Proton Pump Inhibitors on Titanium Salalen Complexes ACS Catalysis, 2015, 5, 4673 |
| 4513385 | CIF | C65 H61 Cl3 N4 O6 Ti2 | P 1 21 1 | 11.5315; 19.176; 13.4627 90; 98.481; 90 | 2944.4 | Talsi, Evgenii P.; Rybalova, Tatyana V.; Bryliakov, Konstantin P. Isoinversion Behavior in the Enantioselective Oxidations of Pyridylmethylthiobenzimidazoles to Chiral Proton Pump Inhibitors on Titanium Salalen Complexes ACS Catalysis, 2015, 5, 4673 |
| 4513386 | CIF | C68 H66 Br4 N4 O7 Ti2 | P 43 21 2 | 12.2324; 12.2324; 45.9762 90; 90; 90 | 6879.5 | Talsi, Evgenii P.; Rybalova, Tatyana V.; Bryliakov, Konstantin P. Isoinversion Behavior in the Enantioselective Oxidations of Pyridylmethylthiobenzimidazoles to Chiral Proton Pump Inhibitors on Titanium Salalen Complexes ACS Catalysis, 2015, 5, 4673 |
| 4513387 | CIF | C64 H56 Br4 N4 O6 Ti2 | P 1 | 13.8302; 15.4438; 16.7517 108.353; 90.647; 116.089 | 3002.56 | Talsi, Evgenii P.; Rybalova, Tatyana V.; Bryliakov, Konstantin P. Isoinversion Behavior in the Enantioselective Oxidations of Pyridylmethylthiobenzimidazoles to Chiral Proton Pump Inhibitors on Titanium Salalen Complexes ACS Catalysis, 2015, 5, 4673 |
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