Crystallography Open Database

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1572475 CIFC19 H34 Cl6 In0.72 N3 Sb0.28C 1 2 114.843; 9.3; 9.69
90; 92.129; 90
1336.7Liu, Yulian; Wei, Yi; Luo, Zhishan; Xu, Bin; He, Meiying; Hong, Peibin; Li, Chen; Quan, Zewei
Boosting circularly polarized luminescence by optimizing off-centering octahedral distortion in zero-dimensional hybrid indium-antimony halides.
Chemical science, 2024, 15, 15480-15488
1572476 CIFC19 H34 Cl6 In0.95 N3 Sb0.05C 1 2 114.74; 9.26; 9.647
90; 92.088; 90
1315.9Liu, Yulian; Wei, Yi; Luo, Zhishan; Xu, Bin; He, Meiying; Hong, Peibin; Li, Chen; Quan, Zewei
Boosting circularly polarized luminescence by optimizing off-centering octahedral distortion in zero-dimensional hybrid indium-antimony halides.
Chemical science, 2024, 15, 15480-15488
1572477 CIFC19 H34 Cl6 In0.59 N3 Sb0.41C 1 2 114.863; 9.29; 9.706
90; 92.229; 90
1339.2Liu, Yulian; Wei, Yi; Luo, Zhishan; Xu, Bin; He, Meiying; Hong, Peibin; Li, Chen; Quan, Zewei
Boosting circularly polarized luminescence by optimizing off-centering octahedral distortion in zero-dimensional hybrid indium-antimony halides.
Chemical science, 2024, 15, 15480-15488
1572478 CIFC15 H30 N2 O P2P 1 21/c 112.7343; 11.6579; 14.1462
90; 113.366; 90
1927.85Yoon, Joseph S.; Abdellaoui, Mehdi; Gembicky, Milan; Bertrand, Guy
A carbene-stabilized diphosphorus: a triple-bonded diphosphorus (P[triple bond, length as m-dash]P) and a bis(phosphinidene) (P-P) transfer agent.
Chemical science, 2024, 15, 15713-15716
1572479 CIFC12 H20 P2P -15.1758; 5.3182; 11.4365
88.01; 83.733; 80.367
308.46Yoon, Joseph S.; Abdellaoui, Mehdi; Gembicky, Milan; Bertrand, Guy
A carbene-stabilized diphosphorus: a triple-bonded diphosphorus (P[triple bond, length as m-dash]P) and a bis(phosphinidene) (P-P) transfer agent.
Chemical science, 2024, 15, 15713-15716
1572480 CIFC30 H50 N2P 1 21/n 110.5119; 15.7592; 16.7454
90; 100.303; 90
2729.3Yoon, Joseph S.; Abdellaoui, Mehdi; Gembicky, Milan; Bertrand, Guy
A carbene-stabilized diphosphorus: a triple-bonded diphosphorus (P[triple bond, length as m-dash]P) and a bis(phosphinidene) (P-P) transfer agent.
Chemical science, 2024, 15, 15713-15716
1572481 CIFC14 H30 N2 P2P 1 21/n 111.7119; 11.7054; 14.533
90; 113.731; 90
1823.9Yoon, Joseph S.; Abdellaoui, Mehdi; Gembicky, Milan; Bertrand, Guy
A carbene-stabilized diphosphorus: a triple-bonded diphosphorus (P[triple bond, length as m-dash]P) and a bis(phosphinidene) (P-P) transfer agent.
Chemical science, 2024, 15, 15713-15716
1572482 CIFC23 H22 Cl F3 N2P 1 21/c 116.175; 8.8838; 16.016
90; 118.393; 90
2024.6Chen, Kaixin; Lin, Jie; Jing, Jing; Wang, Junda; Hu, Jiayu; Yi, Hong; Lei, Aiwen; Li, Jie
Cobalt-Catalyzed Conformationally Restricted Alkylarylation Enables Divergent Access to Csp3-Rich N-Heterocycles
Chemical Science, 2024
1572483 CIFC22 H23 Cl F3 N OP 1 21/n 115.0621; 7.4049; 18.0353
90; 109.111; 90
1900.7Chen, Kaixin; Lin, Jie; Jing, Jing; Wang, Junda; Hu, Jiayu; Yi, Hong; Lei, Aiwen; Li, Jie
Cobalt-Catalyzed Conformationally Restricted Alkylarylation Enables Divergent Access to Csp3-Rich N-Heterocycles
Chemical Science, 2024
1572484 CIFC20 H17 Cl F3 N OP 21 21 219.4827; 11.3393; 16.2357
90; 90; 90
1745.8Chen, Kaixin; Lin, Jie; Jing, Jing; Wang, Junda; Hu, Jiayu; Yi, Hong; Lei, Aiwen; Li, Jie
Cobalt-Catalyzed Conformationally Restricted Alkylarylation Enables Divergent Access to Csp3-Rich N-Heterocycles
Chemical Science, 2024
1572485 CIFC26 H20 Cl F2 N O SP 1 21/c 111.743; 16.564; 12.926
90; 120.721; 90
2161.4Chen, Kaixin; Lin, Jie; Jing, Jing; Wang, Junda; Hu, Jiayu; Yi, Hong; Lei, Aiwen; Li, Jie
Cobalt-Catalyzed Conformationally Restricted Alkylarylation Enables Divergent Access to Csp3-Rich N-Heterocycles
Chemical Science, 2024
1572486 CIFC20 H22 N2P 1 21/c 19.1803; 12.075; 28.1968
90; 96.323; 90
3106.66Cai, Heng; Tu, Yong Qiang; Niu, Qiang; Xie, Wen-Ping; Wang, Bin; Ka, Lu; Li, Zi-Hao; Zhang, Fu-Min; Zhang, Xiao-Ming
CCC Pincer Ru Complex-Catalyzed C-H Vinylation/6π-E-Cyclization of Aldimines for Constructing 4H-Pyrido[1,2-a]pyrimidines
Chemical Science, 2024
1572487 CIFC20 H22 N2P 21 21 2110.02211; 10.3152; 16.3908
90; 90; 90
1694.48Cai, Heng; Tu, Yong Qiang; Niu, Qiang; Xie, Wen-Ping; Wang, Bin; Ka, Lu; Li, Zi-Hao; Zhang, Fu-Min; Zhang, Xiao-Ming
CCC Pincer Ru Complex-Catalyzed C-H Vinylation/6π-E-Cyclization of Aldimines for Constructing 4H-Pyrido[1,2-a]pyrimidines
Chemical Science, 2024
1572488 CIFC21 H20 N2P 21 21 215.9659; 12.6239; 21.0785
90; 90; 90
1587.48Cai, Heng; Tu, Yong Qiang; Niu, Qiang; Xie, Wen-Ping; Wang, Bin; Ka, Lu; Li, Zi-Hao; Zhang, Fu-Min; Zhang, Xiao-Ming
CCC Pincer Ru Complex-Catalyzed C-H Vinylation/6π-E-Cyclization of Aldimines for Constructing 4H-Pyrido[1,2-a]pyrimidines
Chemical Science, 2024
1572489 CIFC24 H24 N2P n a 219.3172; 13.2929; 15.5466
90; 90; 90
1925.49Cai, Heng; Tu, Yong Qiang; Niu, Qiang; Xie, Wen-Ping; Wang, Bin; Ka, Lu; Li, Zi-Hao; Zhang, Fu-Min; Zhang, Xiao-Ming
CCC Pincer Ru Complex-Catalyzed C-H Vinylation/6π-E-Cyclization of Aldimines for Constructing 4H-Pyrido[1,2-a]pyrimidines
Chemical Science, 2024
1572490 CIFC26 H22 N2P 1 21/c 110.892; 20.1165; 9.3605
90; 104.195; 90
1988.35Cai, Heng; Tu, Yong Qiang; Niu, Qiang; Xie, Wen-Ping; Wang, Bin; Ka, Lu; Li, Zi-Hao; Zhang, Fu-Min; Zhang, Xiao-Ming
CCC Pincer Ru Complex-Catalyzed C-H Vinylation/6π-E-Cyclization of Aldimines for Constructing 4H-Pyrido[1,2-a]pyrimidines
Chemical Science, 2024
1572491 CIFC27 H22 N2P -19.002; 10.8545; 12.0854
109.707; 101.745; 98.816
1056.44Cai, Heng; Tu, Yong Qiang; Niu, Qiang; Xie, Wen-Ping; Wang, Bin; Ka, Lu; Li, Zi-Hao; Zhang, Fu-Min; Zhang, Xiao-Ming
CCC Pincer Ru Complex-Catalyzed C-H Vinylation/6π-E-Cyclization of Aldimines for Constructing 4H-Pyrido[1,2-a]pyrimidines
Chemical Science, 2024
1572492 CIFC20 H23 N O2P 21 21 2110.2015; 18.4915; 18.9255
90; 90; 90
3570.1Xiao, Jichao; Jia, Tingting; Chen, Shuang; Pan, Mengxiao; Li, Xingwei
Ni-catalyzed enantioselective three-component reductive alkylacylation of alkenes: modular access to structurally complex α-amino ketones.
Chemical science, 2024, 15, 15489-15495
1572493 CIFC21 H23 Br Cl N O2P 3117.0757; 17.0757; 13.5351
90; 90; 120
3417.82Xiao, Jichao; Jia, Tingting; Chen, Shuang; Pan, Mengxiao; Li, Xingwei
Ni-catalyzed enantioselective three-component reductive alkylacylation of alkenes: modular access to structurally complex α-amino ketones.
Chemical science, 2024, 15, 15489-15495
1572494 CIFC17 H13 N7 O4 SP 1 21/n 117.5466; 4.9289; 23.3375
90; 97.338; 90
2001.82Miyazaki, Ryuya; Takada, Fumito; Kikuchi, Takunari; Oguro, Yuya; Kamata, Makoto; Yukawa, Takafumi; Kato, Kenta; Muto, Kei; Yamaguchi, Junichiro
2<i>H</i>-Thiazolo[4,5-<i>d</i>][1,2,3]triazole: synthesis, functionalization, and application in scaffold-hopping.
Chemical science, 2024, 15, 15835-15840
1572495 CIFC19 H23 N5 SP -16.124; 10.0991; 14.9338
80.551; 86.987; 77.131
888.07Miyazaki, Ryuya; Takada, Fumito; Kikuchi, Takunari; Oguro, Yuya; Kamata, Makoto; Yukawa, Takafumi; Kato, Kenta; Muto, Kei; Yamaguchi, Junichiro
2<i>H</i>-Thiazolo[4,5-<i>d</i>][1,2,3]triazole: synthesis, functionalization, and application in scaffold-hopping.
Chemical science, 2024, 15, 15835-15840
1572508 CIFC36 H36 N2 O2 P2 RuP -19.3455; 12.358; 14.8848
108.452; 92.03; 97.599
1610.9Luk, James; Goodfellow, Alister S.; More, Nachiket; Buehl, Michael; Kumar, Amit
Exploiting Decarbonylation and Dehydrogenation of Formamides for the Synthesis of Ureas, Polyureas, and Poly(urea-urethanes)
Chemical Science, 2024
1572509 CIFC45 H47 N3 O3 P2 RuP -110.3385; 12.963; 15.3995
85.247; 80.723; 85.758
2025.95Luk, James; Goodfellow, Alister S.; More, Nachiket; Buehl, Michael; Kumar, Amit
Exploiting Decarbonylation and Dehydrogenation of Formamides for the Synthesis of Ureas, Polyureas, and Poly(urea-urethanes)
Chemical Science, 2024
1572529 CIFC19 H19 Mo N O9 SP -17.97347; 14.0397; 18.8868
89.8034; 87.772; 74.1423
2032.23Dreher, Thorsten; Geciauskas, Lukas; Steinfeld, Samuel; Procacci, Barbara; Whitwood, Adrian Charles; Lynam, Jason Martin; Douthwaite, Richard E.; Duhme-Klair, Anne-Kathrin
Ligand-to-metal charge transfer facilitates photocatalytic oxygen atom transfer (OAT) with cis-dioxo molybdenum(VI)-Schiff base complexes
Chemical Science, 2024
1572530 CIFC17 H21 Mo N O6 S2P 1 21/c 112.514; 6.72111; 23.5861
90; 93.9945; 90
1978.96Dreher, Thorsten; Geciauskas, Lukas; Steinfeld, Samuel; Procacci, Barbara; Whitwood, Adrian Charles; Lynam, Jason Martin; Douthwaite, Richard E.; Duhme-Klair, Anne-Kathrin
Ligand-to-metal charge transfer facilitates photocatalytic oxygen atom transfer (OAT) with cis-dioxo molybdenum(VI)-Schiff base complexes
Chemical Science, 2024
1572531 CIFC16 H17 Mo N O7P 1 21/c 16.93153; 11.7456; 20.3314
90; 94.9309; 90
1649.15Dreher, Thorsten; Geciauskas, Lukas; Steinfeld, Samuel; Procacci, Barbara; Whitwood, Adrian Charles; Lynam, Jason Martin; Douthwaite, Richard E.; Duhme-Klair, Anne-Kathrin
Ligand-to-metal charge transfer facilitates photocatalytic oxygen atom transfer (OAT) with cis-dioxo molybdenum(VI)-Schiff base complexes
Chemical Science, 2024
1572532 CIFC19 H19 F2 Mo N O5.5P -16.7559; 12.1951; 12.2098
71.97; 80.752; 77.252
928.33Dreher, Thorsten; Geciauskas, Lukas; Steinfeld, Samuel; Procacci, Barbara; Whitwood, Adrian Charles; Lynam, Jason Martin; Douthwaite, Richard E.; Duhme-Klair, Anne-Kathrin
Ligand-to-metal charge transfer facilitates photocatalytic oxygen atom transfer (OAT) with cis-dioxo molybdenum(VI)-Schiff base complexes
Chemical Science, 2024
1572533 CIFC19 H17 F6 Mo N O6P 1 21/c 113.3516; 14.811; 11.4468
90; 112.217; 90
2095.56Dreher, Thorsten; Geciauskas, Lukas; Steinfeld, Samuel; Procacci, Barbara; Whitwood, Adrian Charles; Lynam, Jason Martin; Douthwaite, Richard E.; Duhme-Klair, Anne-Kathrin
Ligand-to-metal charge transfer facilitates photocatalytic oxygen atom transfer (OAT) with cis-dioxo molybdenum(VI)-Schiff base complexes
Chemical Science, 2024
1572534 CIFB3 K2 La2 Na O9A m m 25.1775; 11.4157; 7.2715
90; 90; 90
429.78Song, Jie; Zhao, Huijian; Li, Conggang; Ye, Ning; Hu, Zhanggui; Wu, Yicheng
A-site cations manipulation of exemplary second harmonic generation response and optical anisotropy in rare-earth borates
Chemical Science, 2024
1572535 CIFB3 K3 La2 O9P n c 26.7996; 16.42; 9.4868
90; 90; 90
1059.2Song, Jie; Zhao, Huijian; Li, Conggang; Ye, Ning; Hu, Zhanggui; Wu, Yicheng
A-site cations manipulation of exemplary second harmonic generation response and optical anisotropy in rare-earth borates
Chemical Science, 2024
1572536 CIFC53 H42 N2P b c a19.1121; 13.8417; 30.0202
90; 90; 90
7941.7Li, Qian; Guo, Yusong; Lan, Jingbo; Yang, Yudong; Wu, Di; Bin, Zhengyang
Spirobifluorene-based hole-transporting materials for RGB OLEDs with high efficiency and low efficiency roll-off
Chemical Science, 2024
1572537 CIFC74 H98 B N4 O2 Y2I 1 2/a 115.2944; 20.2938; 25.559
90; 96.449; 90
7882.8Mavragani, Niki; Kitos, Alexandros; Mansikkamäki, Akseli; Murugesu, Muralee
Stabilizing an exotic dianionic tetrazine bridge in a Ln2 metallocene
Chemical Science, 2024
1572538 CIFC58 H94 N4 O4 Y2P 1 21/n 114.2304; 13.3587; 15.0126
90; 95.235; 90
2842Mavragani, Niki; Kitos, Alexandros; Mansikkamäki, Akseli; Murugesu, Muralee
Stabilizing an exotic dianionic tetrazine bridge in a Ln2 metallocene
Chemical Science, 2024
1572539 CIFC58 H94 Gd2 N4 O4P 1 21/n 114.3222; 13.3614; 14.9998
90; 94.976; 90
2859.61Mavragani, Niki; Kitos, Alexandros; Mansikkamäki, Akseli; Murugesu, Muralee
Stabilizing an exotic dianionic tetrazine bridge in a Ln2 metallocene
Chemical Science, 2024
1572545 CIFC27 H36 Hf N2 SiP -19.6477; 10.3442; 15.3145
88.415; 72.422; 63.567
1294.42Kulyabin, Pavel S.; Goryunov, Georgy P.; Iashin, Andrei N.; Mladentsev, Dmitry Y.; Uborsky, Dmitry V.; Ehm, Christian; Canich, Jo Ann M.; Hagadorn, John R.; Voskoboynikov, Alexander Z.
Reversible C-C bond formation in group 4 metal complexes: nitrile extrusion <i>via</i> β-aryl elimination.
Chemical science, 2024, 15, 15825-15834
1572546 CIFC29 H39 Hf N3 SiP -19.4363; 9.4941; 16.9652
83.659; 80.491; 70.284
1408.68Kulyabin, Pavel S.; Goryunov, Georgy P.; Iashin, Andrei N.; Mladentsev, Dmitry Y.; Uborsky, Dmitry V.; Ehm, Christian; Canich, Jo Ann M.; Hagadorn, John R.; Voskoboynikov, Alexander Z.
Reversible C-C bond formation in group 4 metal complexes: nitrile extrusion <i>via</i> β-aryl elimination.
Chemical science, 2024, 15, 15825-15834
1572547 CIFC32 H45 Hf N3 SiP 1 21 19.488; 38.1993; 9.6016
90; 114.088; 90
3176.92Kulyabin, Pavel S.; Goryunov, Georgy P.; Iashin, Andrei N.; Mladentsev, Dmitry Y.; Uborsky, Dmitry V.; Ehm, Christian; Canich, Jo Ann M.; Hagadorn, John R.; Voskoboynikov, Alexander Z.
Reversible C-C bond formation in group 4 metal complexes: nitrile extrusion <i>via</i> β-aryl elimination.
Chemical science, 2024, 15, 15825-15834
1572548 CIFC30 H40 Br0.5 Cl0.5 Hf N3 SiP 1 21 19.2803; 37.819; 9.6856
90; 114.12; 90
3102.6Kulyabin, Pavel S.; Goryunov, Georgy P.; Iashin, Andrei N.; Mladentsev, Dmitry Y.; Uborsky, Dmitry V.; Ehm, Christian; Canich, Jo Ann M.; Hagadorn, John R.; Voskoboynikov, Alexander Z.
Reversible C-C bond formation in group 4 metal complexes: nitrile extrusion <i>via</i> β-aryl elimination.
Chemical science, 2024, 15, 15825-15834
1572549 CIFC36 H50 N4 ZrP -110.4428; 12.0367; 15.1051
84.604; 76.557; 65.977
1686.7Kulyabin, Pavel S.; Goryunov, Georgy P.; Iashin, Andrei N.; Mladentsev, Dmitry Y.; Uborsky, Dmitry V.; Ehm, Christian; Canich, Jo Ann M.; Hagadorn, John R.; Voskoboynikov, Alexander Z.
Reversible C-C bond formation in group 4 metal complexes: nitrile extrusion <i>via</i> β-aryl elimination.
Chemical science, 2024, 15, 15825-15834
1572550 CIFC35 H50 Hf N4 SiP b c a16.1939; 15.9751; 27.1492
90; 90; 90
7023.5Kulyabin, Pavel S.; Goryunov, Georgy P.; Iashin, Andrei N.; Mladentsev, Dmitry Y.; Uborsky, Dmitry V.; Ehm, Christian; Canich, Jo Ann M.; Hagadorn, John R.; Voskoboynikov, Alexander Z.
Reversible C-C bond formation in group 4 metal complexes: nitrile extrusion <i>via</i> β-aryl elimination.
Chemical science, 2024, 15, 15825-15834
1572551 CIFC41 H46 Hf N4 SiR -3 :H44.5128; 44.5128; 9.3817
90; 90; 120
16098.4Kulyabin, Pavel S.; Goryunov, Georgy P.; Iashin, Andrei N.; Mladentsev, Dmitry Y.; Uborsky, Dmitry V.; Ehm, Christian; Canich, Jo Ann M.; Hagadorn, John R.; Voskoboynikov, Alexander Z.
Reversible C-C bond formation in group 4 metal complexes: nitrile extrusion <i>via</i> β-aryl elimination.
Chemical science, 2024, 15, 15825-15834
1572552 CIFC106 H124 Cl4 N8 O12R 3 :H30.058; 30.058; 45.2905
90; 90; 120
35437.1Hu, Ming; Ye, Fengying; Yu, Wei; Sheng, Kang; Xu, Zhi-Rong; Fu, Jin-Jin; Wen, Xin; Feng, Hai-Tao; Liu, Minghua; Zheng, Yan-Song
Highly Enhanced Chiroptical Effect from Self-Inclusion Helical Nanocrystals of Tetraphenylethylene Bimacrocycles
Chemical Science, 2024
1572553 CIFC65 H66 Cl2 N4 O10P 21 21 229.7705; 26.2949; 8.8623
90; 90; 90
6937.52Hu, Ming; Ye, Fengying; Yu, Wei; Sheng, Kang; Xu, Zhi-Rong; Fu, Jin-Jin; Wen, Xin; Feng, Hai-Tao; Liu, Minghua; Zheng, Yan-Song
Highly Enhanced Chiroptical Effect from Self-Inclusion Helical Nanocrystals of Tetraphenylethylene Bimacrocycles
Chemical Science, 2024
1572554 CIFC52 H76 Fe Li2 N4 O2P 1 21/c 119.334; 13.388; 23.028
90; 112.142; 90
5521Hertler, Phoebe; Hayton, Trevor W.; Sauza-de la Vega, Arturo; Daru, Andrea; Sarkar, Arup; Lewis, Richard A.; Wu, Guang; Gagliardi, Laura
A Homoleptic Fe(IV) Ketimide Complex with a Low-Lying Excited State
Chemical Science, 2024
1572555 CIFC44 H56 Fe N4C 1 2/c 123.042; 9.565; 21.412
90; 121.565; 90
4021Hertler, Phoebe; Hayton, Trevor W.; Sauza-de la Vega, Arturo; Daru, Andrea; Sarkar, Arup; Lewis, Richard A.; Wu, Guang; Gagliardi, Laura
A Homoleptic Fe(IV) Ketimide Complex with a Low-Lying Excited State
Chemical Science, 2024
1572556 CIFC44 H56 Fe N4C 1 2/c 123.477; 9.781; 21.869
90; 122.075; 90
4255Hertler, Phoebe; Hayton, Trevor W.; Sauza-de la Vega, Arturo; Daru, Andrea; Sarkar, Arup; Lewis, Richard A.; Wu, Guang; Gagliardi, Laura
A Homoleptic Fe(IV) Ketimide Complex with a Low-Lying Excited State
Chemical Science, 2024
1572557 CIFC40 H40 F18 Fe N10 P2P 1 21/c 112.6131; 23.9374; 16.1455
90; 109.519; 90
4594.6Demirel, Nemrud; Dawor, Mahiob; Nadler, Greta; Ivlev, Sergei I.; Meggers, Eric
Stereogenic-at-iron mesoionic carbene complex for enantioselective C-H amidation.
Chemical science, 2024, 15, 15625-15631
1572558 CIFC52 H60 F12 Fe N8 P2P 3211.2151; 11.2151; 39.789
90; 90; 120
4334.1Demirel, Nemrud; Dawor, Mahiob; Nadler, Greta; Ivlev, Sergei I.; Meggers, Eric
Stereogenic-at-iron mesoionic carbene complex for enantioselective C-H amidation.
Chemical science, 2024, 15, 15625-15631
1572559 CIFC53 H50 Cl6 F18 Fe N10 P2P -112.2526; 13.4256; 20.2744
84.787; 80.556; 76.504
3194.3Demirel, Nemrud; Dawor, Mahiob; Nadler, Greta; Ivlev, Sergei I.; Meggers, Eric
Stereogenic-at-iron mesoionic carbene complex for enantioselective C-H amidation.
Chemical science, 2024, 15, 15625-15631
1572560 CIFC31 H27 N O3 SP 1 21/c 16.8078; 31.102; 12.122
90; 99.747; 90
2529.6Sarkar, Deeptanu; Deswal, Shiksha; Das, Rohan Chandra; Biju, Akkattu T.
Lewis acid-catalyzed (3+2) annulation of bicyclobutanes with ynamides: Access to 2-amino bicyclo[2.1.1]hexenes
Chemical Science, 2024

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