Crystallography Open Database

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7212329 CIFC6 H12 I O Re S3P 21 21 218.9219; 10.0914; 13.6763
90; 90; 90
1231.34De Montigny, Frederic; Bast, Radovan; Gomes, Andre Severo Pereira; Pilet, Guillaume; Vanthuyne, Nicolas; Roussel, Christian; Guy, Laure; Schwerdtfeger, Peter; Saue, Trond; Crassous, Jeanne
Chiral oxorhenium(V) complexes as candidates for the experimental observation of molecular parity violation: a structural, synthetic and theoretical study.
Physical chemistry chemical physics : PCCP, 2010, 12, 8792-8803
7212330 CIFC8 H17 O Re S4P 21 21 218.1147; 10.5897; 16.4388
90; 90; 90
1412.62De Montigny, Frederic; Bast, Radovan; Gomes, Andre Severo Pereira; Pilet, Guillaume; Vanthuyne, Nicolas; Roussel, Christian; Guy, Laure; Schwerdtfeger, Peter; Saue, Trond; Crassous, Jeanne
Chiral oxorhenium(V) complexes as candidates for the experimental observation of molecular parity violation: a structural, synthetic and theoretical study.
Physical chemistry chemical physics : PCCP, 2010, 12, 8792-8803
7212331 CIFC8 H17 O Re S4P 1 21/n 18.1618; 16.1619; 10.9861
90; 102.115; 90
1416.9De Montigny, Frederic; Bast, Radovan; Gomes, Andre Severo Pereira; Pilet, Guillaume; Vanthuyne, Nicolas; Roussel, Christian; Guy, Laure; Schwerdtfeger, Peter; Saue, Trond; Crassous, Jeanne
Chiral oxorhenium(V) complexes as candidates for the experimental observation of molecular parity violation: a structural, synthetic and theoretical study.
Physical chemistry chemical physics : PCCP, 2010, 12, 8792-8803
7212338 CIFC57 H54 Cl N4 O12 RhP -110.014; 17.88; 18.207
101.013; 97.413; 96.628
3140.2Yamazaki, Shin-ichi; Yamada, Yusuke; Takeda, Sahori; Goto, Midori; Ioroi, Tsutomu; Siroma, Zyun; Yasuda, Kazuaki
Effects of p-substituents on electrochemical CO oxidation by Rh porphyrin-based catalysts.
Physical chemistry chemical physics : PCCP, 2010, 12, 8968-8976
7212339 CIFC50 H42 Cl N4 O5 RhC 1 2/c 123.601; 9.222; 39.715
90; 91.825; 90
8640Yamazaki, Shin-ichi; Yamada, Yusuke; Takeda, Sahori; Goto, Midori; Ioroi, Tsutomu; Siroma, Zyun; Yasuda, Kazuaki
Effects of p-substituents on electrochemical CO oxidation by Rh porphyrin-based catalysts.
Physical chemistry chemical physics : PCCP, 2010, 12, 8968-8976
7212400 CIFC43 H34 N4P 1 21/a 116.5817; 11.9938; 17.3483
90; 100.137; 90
3396.33Nakano, Hideyuki; Seki, Shu; Kageyama, Hiroshi
Photoinduced vitrification near the surfaces of single crystals of azobenzene-based molecular materials with glass-forming ability.
Physical chemistry chemical physics : PCCP, 2010, 12, 7772-7774
7212401 CIFC42 H34 N4 O2P 1 21/a 116.5256; 12.1737; 17.4298
90; 100.75; 90
3444.95Nakano, Hideyuki; Seki, Shu; Kageyama, Hiroshi
Photoinduced vitrification near the surfaces of single crystals of azobenzene-based molecular materials with glass-forming ability.
Physical chemistry chemical physics : PCCP, 2010, 12, 7772-7774
7212497 CIFC11 H7 N S4P 1 21/a 111.767; 8.302; 12.991
90; 111.53; 90
1180.5Riobé, François; Avarvari, Narcis; Grosshans, Philippe; Sidorenkova, Helena; Berclaz, Théo; Geoffroy, Michel
Bis(tetrathiafulvalenes) with aromatic bridges: electron delocalization in the oxidized species through EPR and theoretical studies.
Physical chemistry chemical physics : PCCP, 2010, 12, 9650-9660
7212614 CIFC4 H5 F O2P 1 21/n 15.2191; 10.1429; 9.1807
90; 98.605; 90
480.53Belova, Natalya V.; Oberhammer, Heinz; Zeng, Xiaoqing; Gerken, Michael; Willner, Helge; Berger, Raphael J. F.; Hayes, Stuart A.; Mitzel, Norbert W.
The keto/enol tautomerism in acetoacetyl fluoride: properties, spectroscopy, and gas-phase and crystal structures of the enol form.
Physical chemistry chemical physics : PCCP, 2010, 12, 11445-11453
7212697 CIFC15 H14 OP 1 21/c 19.4756; 5.6597; 21.2859
90; 96.472; 90
1134.27Lima, Carlos F. R. A. C.; Sousa, Carlos A. D.; Rodriguez-Borges, José E; Melo, André; Gomes, Lígia R; Low, John N.; Santos, Luís M N B F
The role of aromatic interactions in the structure and energetics of benzyl ketones.
Physical chemistry chemical physics : PCCP, 2010, 12, 11228-11237
7212709 CIFC12 H26 N2 O4P 15.2357; 5.4251; 13.5733
87.416; 88.994; 69.431
360.593Görbitz, Carl Henrik; Dalhus, Bjørn; Day, Graeme M.
Pseudoracemic amino acid complexes: blind predictions for flexible two-component crystals.
Physical chemistry chemical physics : PCCP, 2010, 12, 8466-8477
7212710 CIFC10 H22 N2 O4 SP 1 21 19.8965; 4.6963; 16.1188
90; 106.989; 90
716.46Görbitz, Carl Henrik; Dalhus, Bjørn; Day, Graeme M.
Pseudoracemic amino acid complexes: blind predictions for flexible two-component crystals.
Physical chemistry chemical physics : PCCP, 2010, 12, 8466-8477
7212711 CIFC10 H22 N2 O4P 15.1725; 5.3955; 12.3952
92.631; 94.747; 113.103
315.93Görbitz, Carl Henrik; Dalhus, Bjørn; Day, Graeme M.
Pseudoracemic amino acid complexes: blind predictions for flexible two-component crystals.
Physical chemistry chemical physics : PCCP, 2010, 12, 8466-8477
7212713 CIFC22 H43 Mo12 N5 O40 P Zn4P b c a16.8676; 22.335; 40.007
90; 90; 90
15072Rodriguez Albelo, L. Marleny; Ruiz-Salvador, A Rabdel; Lewis, Dewi W.; Gómez, Ariel; Mialane, Pierre; Marrot, Jérome; Dolbecq, Anne; Sampieri, Alvaro; Mellot-Draznieks, Caroline
Zeolitic polyoxometalates metal organic frameworks (Z-POMOF) with imidazole ligands and epsilon-Keggin ions as building blocks; computational evaluation of hypothetical polymorphs and a synthesis approach.
Physical chemistry chemical physics : PCCP, 2010, 12, 8632-8639
7212737 CIFC43 H45 N O2 SP -111.5674; 11.8696; 13.9863
106.21; 102.5; 94.14
1782.2Aguiar, Francisco A.; Campos, Rui; Wang, Changsheng; Jitchati, Rukkiat; Batsanov, Andrei S.; Bryce, Martin R.; Kataky, Ritu
Comparative electrochemical and impedance studies of self-assembled rigid-rod molecular wires and alkanethiols on gold substrates.
Physical chemistry chemical physics : PCCP, 2010, 12, 14804-14811
7212900 CIFC3 H7 N O3P 21 21 29.9244; 10.369; 4.038
90; 90; 90
415.53Dobrowolski, Jan Cz; Jamróz, Michał H; Kołos, Robert; Rode, Joanna E.; Cyrański, Michał K; Sadlej, Joanna
IR low-temperature matrix, X-ray and ab initio study on L-isoserine conformations.
Physical chemistry chemical physics : PCCP, 2010, 12, 10818-10830
7212901 CIFC14 H20 B F2 N O2P 1 21/n 16.6681; 21.4324; 9.898
90; 102.551; 90
1380.75Durka, Krzysztof; Kamiński, Radosław; Luliński, Sergiusz; Serwatowski, Janusz; Woźniak, Krzysztof
On the nature of the B...N interaction and the conformational flexibility of arylboronic azaesters.
Physical chemistry chemical physics : PCCP, 2010, 12, 13126-13136
7212902 CIFC14 H20 B F2 N O2P 1 21/n 16.6681; 21.4324; 9.898
90; 102.551; 90
1380.75Durka, Krzysztof; Kamiński, Radosław; Luliński, Sergiusz; Serwatowski, Janusz; Woźniak, Krzysztof
On the nature of the B...N interaction and the conformational flexibility of arylboronic azaesters.
Physical chemistry chemical physics : PCCP, 2010, 12, 13126-13136
7212903 CIFC19 H23 Cl N2 OP 21 21 218.9347; 12.25; 16.332
90; 90; 90
1787.5Clayden, Jonathan; Hennecke, Ulrich; Vincent, Mark A.; Hillier, Ian H.; Helliwell, Madeleine
The origin of the conformational preference of N,N'-diaryl-N,N'-dimethyl ureas.
Physical chemistry chemical physics : PCCP, 2010, 12, 15056-15064
7212904 CIFC20 H17 N S4P 1 21/c 117.489; 7.8855; 14.54
90; 108.37; 90
1903Mo, Hong; Radke, Karla R.; Ogawa, Katsu; Heth, Christopher L.; Erpelding, Brett T.; Rasmussen, Seth C.
Solution and solid-state properties of highly fluorescent dithieno[3,2-b:2',3'-d]pyrrole-based oligothiophenes.
Physical chemistry chemical physics : PCCP, 2010, 12, 14585-14595
7212905 CIFCa9.8 Cd0.2 O26 P6P 63/m9.432573; 9.432573; 6.883337
90; 90; 120
530.38Terra, J.; Gonzalez, G. B.; Rossi, A. M.; Eon, J. G.; Ellis, D. E.
Theoretical and experimental studies of substitution of cadmium into hydroxyapatite.
Physical chemistry chemical physics : PCCP, 2010, 12, 15490-15500
7212906 CIFCa8.77 Cd1.23 O26 P6P 63/m9.422709; 9.422709; 6.865845
90; 90; 120
527.93Terra, J.; Gonzalez, G. B.; Rossi, A. M.; Eon, J. G.; Ellis, D. E.
Theoretical and experimental studies of substitution of cadmium into hydroxyapatite.
Physical chemistry chemical physics : PCCP, 2010, 12, 15490-15500
7214129 CIFC21 H29 F6 N2 P SP 1 21 18.459; 15.354; 8.964
90; 94.69; 90
1160.3Foreiter, Magdalena B.; Gunaratne, H. Q. Nimal; Nockemann, Peter; Seddon, Kenneth R.; Srinivasan, Geetha
Novel chiral ionic liquids: physicochemical properties and investigation of the internal rotameric behaviour in the neat system.
Physical chemistry chemical physics : PCCP, 2014, 16, 1208-1226
7214130 CIFC19 H25 Br N2 SP 21 21 2112.0601; 12.5854; 12.9527
90; 90; 90
1965.98Foreiter, Magdalena B.; Gunaratne, H. Q. Nimal; Nockemann, Peter; Seddon, Kenneth R.; Srinivasan, Geetha
Novel chiral ionic liquids: physicochemical properties and investigation of the internal rotameric behaviour in the neat system.
Physical chemistry chemical physics : PCCP, 2014, 16, 1208-1226
7214131 CIFC40 H60 N2 O6P -15.097; 10.746; 16.604
96.374; 94.825; 97.872
890.7Brück, S; Krause, C.; Turrisi, R.; Beverina, L.; Wilken, S.; Saak, W.; Lützen, A; Borchert, H.; Schiek, M.; Parisi, J.
Structure-property relationship of anilino-squaraines in organic solar cells.
Physical chemistry chemical physics : PCCP, 2014, 16, 1067-1077
7214132 CIFC30 H40 N2 O6P 1 21/c 15.6706; 16.8421; 14.3536
90; 97.943; 90
1357.69Brück, S; Krause, C.; Turrisi, R.; Beverina, L.; Wilken, S.; Saak, W.; Lützen, A; Borchert, H.; Schiek, M.; Parisi, J.
Structure-property relationship of anilino-squaraines in organic solar cells.
Physical chemistry chemical physics : PCCP, 2014, 16, 1067-1077
7214133 CIFC13 H11 N3 O6C 1 2/c 129.713; 4.9822; 25.526
90; 136.84; 90
2584.8Stevens, Joanna S.; Byard, Stephen J.; Seaton, Colin C.; Sadiq, Ghazala; Davey, Roger J.; Schroeder, Sven L. M.
Proton transfer and hydrogen bonding in the organic solid state: a combined XRD/XPS/ssNMR study of 17 organic acid-base complexes.
Physical chemistry chemical physics : PCCP, 2014, 16, 1150-1160
7214134 CIFC13 H12 N2 O6P n a 2112.8093; 13.1563; 7.4708
90; 90; 90
1259Stevens, Joanna S.; Byard, Stephen J.; Seaton, Colin C.; Sadiq, Ghazala; Davey, Roger J.; Schroeder, Sven L. M.
Proton transfer and hydrogen bonding in the organic solid state: a combined XRD/XPS/ssNMR study of 17 organic acid-base complexes.
Physical chemistry chemical physics : PCCP, 2014, 16, 1150-1160
7214135 CIFC47 H18 Co F15 N6P -113.638; 16.772; 20.382
71.783; 80.567; 87.282
4369Lei, Haitao; Han, Ali; Li, Fengwang; Zhang, Meining; Han, Yongzhen; Du, Pingwu; Lai, Wenzhen; Cao, Rui
Electrochemical, spectroscopic and theoretical studies of a simple bifunctional cobalt corrole catalyst for oxygen evolution and hydrogen production.
Physical chemistry chemical physics : PCCP, 2014, 16, 1883-1893
7214136 CIFC22 H18 N4 OP 1 21 16.0346; 19.3933; 7.4728
90; 94.931; 90
871.31Bronner, Catherine; Wenger, Oliver S.
Long-range proton-coupled electron transfer in phenol-Ru(2,2'-bipyrazine)3(2+) dyads.
Physical chemistry chemical physics : PCCP, 2014, 16, 3617-3622
7214310 CIFC32 H52 Cl2 Co2 N10 O11P 1 21/n 18; 13.5322; 19.2803
90; 92.183; 90
2085.72Wakerley, David W.; Reisner, Erwin
Development and understanding of cobaloxime activity through electrochemical molecular catalyst screening.
Physical chemistry chemical physics : PCCP, 2014, 16, 5739-5746
7214311 CIFC11 H16 Br3 N3 O2P 1 21/n 15.8059; 19.4214; 13.5907
90; 96.284; 90
1523.26Rosokha, Sergiy V.; Vinakos, Michael K.
Halogen bond-assisted electron transfer reactions of aliphatic bromosubstituted electrophiles.
Physical chemistry chemical physics : PCCP, 2014, 16, 1809-1813
7214450 CIFC10 H20 Fe N8 O10P -19.1747; 9.2567; 10.6372
84.289; 84.409; 79.246
880.24Kamebuchi, Hajime; Okubo, Masashi; Okazawa, Atsushi; Enomoto, Masaya; Harada, Jun; Ogawa, Keiichiro; Maruta, Goro; Takeda, Sadamu; Kojima, Norimichi; Train, Cyrille; Verdaguer, Michel
A tricky water molecule coordinated to a verdazyl radical-iron(ii) complex: a multitechnique approach.
Physical chemistry chemical physics : PCCP, 2014, 16, 9086-9095
7214451 CIFC10 H20 Fe N8 O10P -19.1722; 9.5972; 10.5527
84.837; 83.709; 80.095
907.17Kamebuchi, Hajime; Okubo, Masashi; Okazawa, Atsushi; Enomoto, Masaya; Harada, Jun; Ogawa, Keiichiro; Maruta, Goro; Takeda, Sadamu; Kojima, Norimichi; Train, Cyrille; Verdaguer, Michel
A tricky water molecule coordinated to a verdazyl radical-iron(ii) complex: a multitechnique approach.
Physical chemistry chemical physics : PCCP, 2014, 16, 9086-9095
7214452 CIFC10 H20 Fe N8 O10P -19.1837; 9.5706; 10.6018
84.936; 83.959; 79.849
909.83Kamebuchi, Hajime; Okubo, Masashi; Okazawa, Atsushi; Enomoto, Masaya; Harada, Jun; Ogawa, Keiichiro; Maruta, Goro; Takeda, Sadamu; Kojima, Norimichi; Train, Cyrille; Verdaguer, Michel
A tricky water molecule coordinated to a verdazyl radical-iron(ii) complex: a multitechnique approach.
Physical chemistry chemical physics : PCCP, 2014, 16, 9086-9095
7214453 CIFC10 H20 Fe N8 O10P -19.2092; 9.2785; 10.6971
84.406; 84.601; 79.076
890.53Kamebuchi, Hajime; Okubo, Masashi; Okazawa, Atsushi; Enomoto, Masaya; Harada, Jun; Ogawa, Keiichiro; Maruta, Goro; Takeda, Sadamu; Kojima, Norimichi; Train, Cyrille; Verdaguer, Michel
A tricky water molecule coordinated to a verdazyl radical-iron(ii) complex: a multitechnique approach.
Physical chemistry chemical physics : PCCP, 2014, 16, 9086-9095
7214454 CIFC15 H12 O SP 1 21/c 112.4853; 7.2462; 13.1368
90; 98.118; 90
1176.59Pietrzak, Mariusz; Dobkowski, Jacek; Gorski, Alexandr; Gawinkowski, Sylwester; Kijak, Michał; Luboradzki, Roman; Hansen, Poul Erik; Waluk, Jacek
Arresting consecutive steps of a photochromic reaction: studies of β-thioxoketones combining laser photolysis with NMR detection.
Physical chemistry chemical physics : PCCP, 2014, 16, 9128-9137
7214455 CIFC16 H16 N4P -15.8977; 7.4177; 30.865
91.949; 92.578; 94.343
1344.1Katan, Claudine; Savel, Paul; Wong, Bryan M.; Roisnel, Thierry; Dorcet, Vincent; Fillaut, Jean-Luc; Jacquemin, Denis
Absorption and fluorescence signatures of 1,2,3-triazole based regioisomers: challenging compounds for TD-DFT.
Physical chemistry chemical physics : PCCP, 2014, 16, 9064-9073
7214456 CIFC16 H16 N4P 1 21/n 15.7857; 16.921; 13.706
90; 98.453; 90
1327.2Katan, Claudine; Savel, Paul; Wong, Bryan M.; Roisnel, Thierry; Dorcet, Vincent; Fillaut, Jean-Luc; Jacquemin, Denis
Absorption and fluorescence signatures of 1,2,3-triazole based regioisomers: challenging compounds for TD-DFT.
Physical chemistry chemical physics : PCCP, 2014, 16, 9064-9073
7215121 CIFC6 H10 K Li2 Mo N O11P 1 21/c 17.9807; 8.5886; 20.424
90; 96.724; 90
1390.3Deb, Dibakar; Duley, Soma; Radenković, Slavko; Bultinck, Patrick; Chattaraj, Pratim K.; Bhattacharjee, Manish
Heterotrimetallic compounds containing Mo-M-Li [M = K, Rb and Cs] clusters: synthesis, structure, bonding, aromaticity and theoretical investigations of Li2M2 [M = K and Rb] and Cs4 rings.
Physical chemistry chemical physics : PCCP, 2012, 14, 15579-15592
7215122 CIFC6 H10 Li2 Mo N O11 RbP 1 21/c 17.9395; 8.6813; 20.6799
90; 96.707; 90
1415.61Deb, Dibakar; Duley, Soma; Radenković, Slavko; Bultinck, Patrick; Chattaraj, Pratim K.; Bhattacharjee, Manish
Heterotrimetallic compounds containing Mo-M-Li [M = K, Rb and Cs] clusters: synthesis, structure, bonding, aromaticity and theoretical investigations of Li2M2 [M = K and Rb] and Cs4 rings.
Physical chemistry chemical physics : PCCP, 2012, 14, 15579-15592
7215123 CIFC12 H12 Cs2 Li4 Mo2 N2 O22P 1 2/c 114.0195; 13.7541; 7.7115
90; 102.829; 90
1449.9Deb, Dibakar; Duley, Soma; Radenković, Slavko; Bultinck, Patrick; Chattaraj, Pratim K.; Bhattacharjee, Manish
Heterotrimetallic compounds containing Mo-M-Li [M = K, Rb and Cs] clusters: synthesis, structure, bonding, aromaticity and theoretical investigations of Li2M2 [M = K and Rb] and Cs4 rings.
Physical chemistry chemical physics : PCCP, 2012, 14, 15579-15592
7215124 CIFC15 H10 O2P 1 21/n 13.834; 9.298; 28.774
90; 90.15; 90
1025.7Moré, René; Scholz, Mirko; Busse, Gehard; Busse, Lennart; Paulmann, Carsten; Tolkiehn, Martin; Techert, Simone
Hydrogen bond dynamics in crystalline β-9-anthracene carboxylic acid–a combined crystallographic and spectroscopic study.
Physical chemistry chemical physics : PCCP, 2012, 14, 10187-10195
7215125 CIFC15 H10 O2P 1 21/n 13.81; 9.29; 28.77
90; 90.51; 90
1018.3Moré, René; Scholz, Mirko; Busse, Gehard; Busse, Lennart; Paulmann, Carsten; Tolkiehn, Martin; Techert, Simone
Hydrogen bond dynamics in crystalline β-9-anthracene carboxylic acid–a combined crystallographic and spectroscopic study.
Physical chemistry chemical physics : PCCP, 2012, 14, 10187-10195
7215126 CIFC15 H10 O2P 1 21/n 13.879; 9.341; 28.998
90; 90.53; 90
1050.7Moré, René; Scholz, Mirko; Busse, Gehard; Busse, Lennart; Paulmann, Carsten; Tolkiehn, Martin; Techert, Simone
Hydrogen bond dynamics in crystalline β-9-anthracene carboxylic acid–a combined crystallographic and spectroscopic study.
Physical chemistry chemical physics : PCCP, 2012, 14, 10187-10195
7215127 CIFC13 H10 N2 OP 1 21/c 116.8136; 4.719; 12.9222
90; 102.45; 90
1001.18Konoshima, Hayato; Nagao, Saori; Kiyota, Issui; Amimoto, Kiichi; Yamamoto, Norifumi; Sekine, Masahiko; Nakata, Munetaka; Furukawa, Kazuki; Sekiya, Hiroshi
Excited-state intramolecular proton transfer and charge transfer in 2-(2'-hydroxyphenyl)benzimidazole crystals studied by polymorphs-selected electronic spectroscopy.
Physical chemistry chemical physics : PCCP, 2012, 14, 16448-16457
7215128 CIFC13 H10 N2 OP 1 21 13.7658; 22.03; 5.801
90; 94.516; 90
479.8Konoshima, Hayato; Nagao, Saori; Kiyota, Issui; Amimoto, Kiichi; Yamamoto, Norifumi; Sekine, Masahiko; Nakata, Munetaka; Furukawa, Kazuki; Sekiya, Hiroshi
Excited-state intramolecular proton transfer and charge transfer in 2-(2'-hydroxyphenyl)benzimidazole crystals studied by polymorphs-selected electronic spectroscopy.
Physical chemistry chemical physics : PCCP, 2012, 14, 16448-16457
7215190 CIFGe Li10 P2 S12P 42/n m c :18.652; 8.652; 12.582
90; 90; 90
941.9Kuhn, Alexander; Köhler, Jürgen; Lotsch, Bettina V.
Single-crystal X-ray structure analysis of the superionic conductor Li10GeP2S12.
Physical chemistry chemical physics : PCCP, 2013, 15, 11620-11622
7215191 CIFGe Li10 P2 S12P 42/n m c :18.719; 8.719; 12.639
90; 90; 90
960.8Kuhn, Alexander; Köhler, Jürgen; Lotsch, Bettina V.
Single-crystal X-ray structure analysis of the superionic conductor Li10GeP2S12.
Physical chemistry chemical physics : PCCP, 2013, 15, 11620-11622
7215229 CIFC56 H47 B F2 N4 OP -111.0667; 13.6645; 16.468
73.484; 86.016; 72.07
2271.16Singh, Saumya; Venugopalan, Vijay; Krishnamoorthy, Kothandam
Organic soluble and uniform film forming oligoethylene glycol substituted BODIPY small molecules with improved hole mobility.
Physical chemistry chemical physics : PCCP, 2014, 16, 13376-13382

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