Crystallography Open Database

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1516510 CIFC6 H9 Co N6 O4.5 PrC m c m7.431; 12.815; 14.298
90; 90; 90
1362Duyker, S. G.; Halder, G. J.; Southon, P. D.; Price, D. J.; Edwards, A. J.; Peterson, V. K.; Kepert, C. J.
Topotactic structural conversion and hydration-dependent thermal expansion in robust LnMIII(CN)6·nH2O and flexible ALnFeII(CN)6·nH2O frameworks (A = Li, Na, K; Ln = La‒Lu, Y; M = Co, Fe; 0 ≤ n ≤ 5)
Chemical Science, 2014, 5, 3409
1516511 CIFC6 H9 Fe N6 O4.5 PrC m c m7.523; 13.117; 14.476
90; 90; 90
1428Duyker, S. G.; Halder, G. J.; Southon, P. D.; Price, D. J.; Edwards, A. J.; Peterson, V. K.; Kepert, C. J.
Topotactic structural conversion and hydration-dependent thermal expansion in robust LnMIII(CN)6·nH2O and flexible ALnFeII(CN)6·nH2O frameworks (A = Li, Na, K; Ln = La‒Lu, Y; M = Co, Fe; 0 ≤ n ≤ 5)
Chemical Science, 2014, 5, 3409
1516512 CIFC6 H8 Co N6 O4 SmC m c m7.375; 12.742; 13.653
90; 90; 90
1283Duyker, S. G.; Halder, G. J.; Southon, P. D.; Price, D. J.; Edwards, A. J.; Peterson, V. K.; Kepert, C. J.
Topotactic structural conversion and hydration-dependent thermal expansion in robust LnMIII(CN)6·nH2O and flexible ALnFeII(CN)6·nH2O frameworks (A = Li, Na, K; Ln = La‒Lu, Y; M = Co, Fe; 0 ≤ n ≤ 5)
Chemical Science, 2014, 5, 3409
1516513 CIFC6 H8 Co Eu N6 O4C m c m7.3394; 12.75; 13.617
90; 90; 90
1274.2Duyker, S. G.; Halder, G. J.; Southon, P. D.; Price, D. J.; Edwards, A. J.; Peterson, V. K.; Kepert, C. J.
Topotactic structural conversion and hydration-dependent thermal expansion in robust LnMIII(CN)6·nH2O and flexible ALnFeII(CN)6·nH2O frameworks (A = Li, Na, K; Ln = La‒Lu, Y; M = Co, Fe; 0 ≤ n ≤ 5)
Chemical Science, 2014, 5, 3409
1516514 CIFC6 H6 Fe Lu N6 Na O3C m c m7.242; 12.578; 13.361
90; 90; 90
1217.1Duyker, S. G.; Halder, G. J.; Southon, P. D.; Price, D. J.; Edwards, A. J.; Peterson, V. K.; Kepert, C. J.
Topotactic structural conversion and hydration-dependent thermal expansion in robust LnMIII(CN)6·nH2O and flexible ALnFeII(CN)6·nH2O frameworks (A = Li, Na, K; Ln = La‒Lu, Y; M = Co, Fe; 0 ≤ n ≤ 5)
Chemical Science, 2014, 5, 3409
1516515 CIFC6 H8 Fe La Li N6 O4P 63/m7.2338; 7.2338; 14.2923
90; 90; 120
647.69Duyker, S. G.; Halder, G. J.; Southon, P. D.; Price, D. J.; Edwards, A. J.; Peterson, V. K.; Kepert, C. J.
Topotactic structural conversion and hydration-dependent thermal expansion in robust LnMIII(CN)6·nH2O and flexible ALnFeII(CN)6·nH2O frameworks (A = Li, Na, K; Ln = La‒Lu, Y; M = Co, Fe; 0 ≤ n ≤ 5)
Chemical Science, 2014, 5, 3409
1516516 CIFC6 H6 Fe Li Lu N6 O3C m c m7.2309; 12.5358; 13.2519
90; 90; 90
1201.2Duyker, S. G.; Halder, G. J.; Southon, P. D.; Price, D. J.; Edwards, A. J.; Peterson, V. K.; Kepert, C. J.
Topotactic structural conversion and hydration-dependent thermal expansion in robust LnMIII(CN)6·nH2O and flexible ALnFeII(CN)6·nH2O frameworks (A = Li, Na, K; Ln = La‒Lu, Y; M = Co, Fe; 0 ≤ n ≤ 5)
Chemical Science, 2014, 5, 3409
1516530 CIFC39 H55 F N3 NbP -110.795; 12.323; 13.68
79.363; 87.377; 88.428
1786.3Gianetti, Thomas L.; Bergman, Robert G.; Arnold, John
Carbon‒fluorine bond cleavage in fluoroarenes via a niobium(iii) imido complex: from stoichiometric to catalytic hydrodefluorination
Chemical Science, 2014, 5, 2517
1516531 CIFC39 H53 F2 N3 NbP -110.8194; 12.3148; 13.7249
79.695; 87.396; 88.376
1797Gianetti, Thomas L.; Bergman, Robert G.; Arnold, John
Carbon‒fluorine bond cleavage in fluoroarenes via a niobium(iii) imido complex: from stoichiometric to catalytic hydrodefluorination
Chemical Science, 2014, 5, 2517
1516532 CIFC39 H54 F2 N3 NbP -110.9151; 12.301; 13.7072
79.714; 87.243; 88.804
1808.6Gianetti, Thomas L.; Bergman, Robert G.; Arnold, John
Carbon‒fluorine bond cleavage in fluoroarenes via a niobium(iii) imido complex: from stoichiometric to catalytic hydrodefluorination
Chemical Science, 2014, 5, 2517
1516533 CIFC39 H52 F4 N3 NbP 1 21/c 112.7898; 11.5223; 24.9612
90; 91.217; 90
3677.7Gianetti, Thomas L.; Bergman, Robert G.; Arnold, John
Carbon‒fluorine bond cleavage in fluoroarenes via a niobium(iii) imido complex: from stoichiometric to catalytic hydrodefluorination
Chemical Science, 2014, 5, 2517
1516534 CIFC30 H40 Cl2 Fe2 N6 O18P -111.473; 12.9171; 14.4931
113.07; 100.094; 90.982
1936.74Kodera, Masahito; Tsuji, Tomokazu; Yasunaga, Tomohiro; Kawahara, Yuka; Hirano, Tomoya; Hitomi, Yutaka; Nomura, Takashi; Ogura, Takashi; Kobayashi, Yoshio; Sajith, P. K.; Shiota, Yoshihito; Yoshizawa, Kazunari
Roles of carboxylate donors in O‒O bond scission of peroxodi-iron(iii) to high-spin oxodi-iron(iv) with a new carboxylate-containing dinucleating ligand
Chemical Science, 2014, 5, 2282
1516535 CIFC32 H38 F6 Fe2 N6 O15 S2P -111.5827; 13.4954; 14.5372
114.729; 99.954; 90.485
2024.6Kodera, Masahito; Tsuji, Tomokazu; Yasunaga, Tomohiro; Kawahara, Yuka; Hirano, Tomoya; Hitomi, Yutaka; Nomura, Takashi; Ogura, Takashi; Kobayashi, Yoshio; Sajith, P. K.; Shiota, Yoshihito; Yoshizawa, Kazunari
Roles of carboxylate donors in O–O bond scission of peroxodi-iron(iii) to high-spin oxodi-iron(iv) with a new carboxylate-containing dinucleating ligand
Chemical Science, 2014, 5, 2282
1516536 CIFC236 H212 N20 O66 S4 Zn16P b a n :220.78; 34.908; 14.4254
90; 90; 90
10464Mossine, Andrew V.; Mayhan, Collin M.; Fowler, Drew A.; Teat, Simon J.; Deakyne, Carol A.; Atwood, Jerry L.
Zinc-seamed pyrogallol[4]arene dimers as structural components in a two-dimensional MOF
Chemical Science, 2014, 5, 2297
1516537 CIFC40 H60 Cr4 P4I -411.9954; 11.9954; 13.9537
90; 90; 90
2007.79Reisinger, Sabine; Bodensteiner, Michael; Pineda, Eufemio Moreno; McDouall, Joseph J. W.; Scheer, Manfred; Layfield, Richard A.
Addition of pnictogen atoms to chromium(ii): synthesis, structure and magnetic properties of a chromium(iv) phosphide and a chromium(iii) arsenide
Chemical Science, 2014, 5, 2443
1516538 CIFC30 H45 As2 Cr3P b c a15.3898; 18.4053; 21.8004
90; 90; 90
6175.05Reisinger, Sabine; Bodensteiner, Michael; Pineda, Eufemio Moreno; McDouall, Joseph J. W.; Scheer, Manfred; Layfield, Richard A.
Addition of pnictogen atoms to chromium(ii): synthesis, structure and magnetic properties of a chromium(iv) phosphide and a chromium(iii) arsenide
Chemical Science, 2014, 5, 2443
1516539 CIFC18 H24 N3 O6 P RuP 1 21/n 114.595; 9.371; 15.859
90; 114.51; 90
1973.6Murray, Benjamin S.; Menin, Laure; Scopelliti, Rosario; Dyson, Paul J.
Conformational control of anticancer activity: the application of arene-linked dinuclear ruthenium(ii) organometallics
Chemical Science, 2014, 5, 2536
1516540 CIFC21 H31 N4 O5 P RuP 1 21/c 111.58624; 15.39855; 13.23391
90; 98.3744; 90
2335.9Murray, Benjamin S.; Menin, Laure; Scopelliti, Rosario; Dyson, Paul J.
Conformational control of anticancer activity: the application of arene-linked dinuclear ruthenium(ii) organometallics
Chemical Science, 2014, 5, 2536
1516541 CIFC50 H68 N8 O14 P2 Ru2P -19.8881; 12.5811; 12.6829
72.028; 67.58; 67.069
1319.4Murray, Benjamin S.; Menin, Laure; Scopelliti, Rosario; Dyson, Paul J.
Conformational control of anticancer activity: the application of arene-linked dinuclear ruthenium(ii) organometallics
Chemical Science, 2014, 5, 2536
1516542 CIFC50 H62 N8 O11 P2 Ru2P -113.7555; 14.6826; 16.8467
70.736; 76.491; 64.286
2877.47Murray, Benjamin S.; Menin, Laure; Scopelliti, Rosario; Dyson, Paul J.
Conformational control of anticancer activity: the application of arene-linked dinuclear ruthenium(ii) organometallics
Chemical Science, 2014, 5, 2536
1516543 CIFC19 H28 Cl Ir N2P 1 21/c 114.111; 17.412; 15.429
90; 90.833; 90
3790.5Carr, Kevin J. T.; Davies, David L.; Macgregor, Stuart A.; Singh, Kuldip; Villa-Marcos, Barbara
Metal control of selectivity in acetate-assisted C‒H bond activation: an experimental and computational study of heterocyclic, vinylic and phenylic C(sp2)‒H bonds at Ir and Rh
Chemical Science, 2014, 5, 2340
1516544 CIFC18 H25 Cl Ir N SP 1 21/n 17.6461; 8.621; 27.688
90; 92.184; 90
1823.8Carr, Kevin J. T.; Davies, David L.; Macgregor, Stuart A.; Singh, Kuldip; Villa-Marcos, Barbara
Metal control of selectivity in acetate-assisted C‒H bond activation: an experimental and computational study of heterocyclic, vinylic and phenylic C(sp2)‒H bonds at Ir and Rh
Chemical Science, 2014, 5, 2340
1516545 CIFC24 H29 Cl3 Ir N SP 1 21/c 110.73; 14.462; 16.791
90; 104.557; 90
2521.9Carr, Kevin J. T.; Davies, David L.; Macgregor, Stuart A.; Singh, Kuldip; Villa-Marcos, Barbara
Metal control of selectivity in acetate-assisted C‒H bond activation: an experimental and computational study of heterocyclic, vinylic and phenylic C(sp2)‒H bonds at Ir and Rh
Chemical Science, 2014, 5, 2340
1516546 CIFC22 H29 Cl Ir NP 1 21/n 112.207; 25.172; 13.887
90; 108.18; 90
4054Carr, Kevin J. T.; Davies, David L.; Macgregor, Stuart A.; Singh, Kuldip; Villa-Marcos, Barbara
Metal control of selectivity in acetate-assisted C‒H bond activation: an experimental and computational study of heterocyclic, vinylic and phenylic C(sp2)‒H bonds at Ir and Rh
Chemical Science, 2014, 5, 2340
1516547 CIFC20 H27 Cl Ir NP 1 21/c 18.1332; 27.444; 17.333
90; 95.18; 90
3853.1Carr, Kevin J. T.; Davies, David L.; Macgregor, Stuart A.; Singh, Kuldip; Villa-Marcos, Barbara
Metal control of selectivity in acetate-assisted C‒H bond activation: an experimental and computational study of heterocyclic, vinylic and phenylic C(sp2)‒H bonds at Ir and Rh
Chemical Science, 2014, 5, 2340
1516548 CIFC18 H25 Cl N Rh SP 1 21/n 17.5951; 8.5873; 28.051
90; 92.441; 90
1827.9Carr, Kevin J. T.; Davies, David L.; Macgregor, Stuart A.; Singh, Kuldip; Villa-Marcos, Barbara
Metal control of selectivity in acetate-assisted C‒H bond activation: an experimental and computational study of heterocyclic, vinylic and phenylic C(sp2)‒H bonds at Ir and Rh
Chemical Science, 2014, 5, 2340
1516549 CIFC24 H29 Cl3 N Rh SP 1 21/c 110.631; 14.413; 16.681
90; 104.834; 90
2470.8Carr, Kevin J. T.; Davies, David L.; Macgregor, Stuart A.; Singh, Kuldip; Villa-Marcos, Barbara
Metal control of selectivity in acetate-assisted C‒H bond activation: an experimental and computational study of heterocyclic, vinylic and phenylic C(sp2)‒H bonds at Ir and Rh
Chemical Science, 2014, 5, 2340
1516550 CIFC22 H29 Cl N RhP 1 21/n 112.211; 25.326; 13.879
90; 108.751; 90
4064.4Carr, Kevin J. T.; Davies, David L.; Macgregor, Stuart A.; Singh, Kuldip; Villa-Marcos, Barbara
Metal control of selectivity in acetate-assisted C‒H bond activation: an experimental and computational study of heterocyclic, vinylic and phenylic C(sp2)‒H bonds at Ir and Rh
Chemical Science, 2014, 5, 2340
1516551 CIFC31 H40 B2 F8 Fe N6 O5P -111.904; 12.224; 13.994
107.153; 110.035; 103.564
1695.5Jeon, Ie-Rang; Park, Jesse G.; Haney, Chad R.; Harris, T. David
Spin crossover iron(ii) complexes as PARACEST MRI thermometers
Chemical Science, 2014, 5, 2461
1516552 CIFC69.8 H92.54 B2 Cl8 F3.27 Ir N P2P 1 21/c 113.2199; 34.9437; 18.4595
90; 105.914; 90
8200.57Kumar, Amit; Johnson, Heather C.; Hooper, Thomas N.; Weller, Andrew S.; Algarra, Andrés G.; Macgregor, Stuart A.
Multiple metal-bound oligomers from Ir-catalysed dehydropolymerisation of H3B·NH3 as probed by experiment and computation
Chemical Science, 2014, 5, 2546
1516553 CIFC112.5 H163 B2 F25 Ir2 P4P 21 2 2116.435; 17.3; 20.951
90; 90; 90
5957Kumar, Amit; Johnson, Heather C.; Hooper, Thomas N.; Weller, Andrew S.; Algarra, Andrés G.; Macgregor, Stuart A.
Multiple metal-bound oligomers from Ir-catalysed dehydropolymerisation of H3B·NH3 as probed by experiment and computation
Chemical Science, 2014, 5, 2546
1516554 CIFC70 H118 B4 Cl8 Ir N3 P2P -112.7377; 12.8491; 25.1406
99.5231; 98.255; 95.4001
3986.57Kumar, Amit; Johnson, Heather C.; Hooper, Thomas N.; Weller, Andrew S.; Algarra, Andrés G.; Macgregor, Stuart A.
Multiple metal-bound oligomers from Ir-catalysed dehydropolymerisation of H3B·NH3 as probed by experiment and computation
Chemical Science, 2014, 5, 2546
1516555 CIFC15 H23 B Mn O3 PP 63/m16.5774; 16.5774; 10.5446
90; 90; 120
2509.54Braunschweig, Holger; Kramer, Thomas; Radacki, Krzysztof; Shang, Rong; Siedler, Eva; Werner, Christine
Isolation of the key intermediates of base-promoted borylene‒carbonyl coupling reactions
Chemical Science, 2014, 5, 2271
1516556 CIFC18 H24 B Mn N2 O2P 1 21/c 124.302; 7.8695; 21.291
90; 115.979; 90
3660.4Braunschweig, Holger; Kramer, Thomas; Radacki, Krzysztof; Shang, Rong; Siedler, Eva; Werner, Christine
Isolation of the key intermediates of base-promoted borylene‒carbonyl coupling reactions
Chemical Science, 2014, 5, 2271
1516557 CIFC18 H24 B Mn N2 O2P n a 2121.1662; 7.9276; 21.8218
90; 90; 90
3661.6Braunschweig, Holger; Kramer, Thomas; Radacki, Krzysztof; Shang, Rong; Siedler, Eva; Werner, Christine
Isolation of the key intermediates of base-promoted borylene‒carbonyl coupling reactions
Chemical Science, 2014, 5, 2271
1516558 CIFC18 H23 B Mn N O2C 1 2/c 124.5671; 8.1978; 18.4064
90; 111.169; 90
3456.8Braunschweig, Holger; Kramer, Thomas; Radacki, Krzysztof; Shang, Rong; Siedler, Eva; Werner, Christine
Isolation of the key intermediates of base-promoted borylene‒carbonyl coupling reactions
Chemical Science, 2014, 5, 2271
1516559 CIFC16 H22 B Mn N2 O2P 1 21/c 114.4606; 12.5027; 18.2085
90; 93.815; 90
3284.7Braunschweig, Holger; Kramer, Thomas; Radacki, Krzysztof; Shang, Rong; Siedler, Eva; Werner, Christine
Isolation of the key intermediates of base-promoted borylene‒carbonyl coupling reactions
Chemical Science, 2014, 5, 2271
1516560 CIFC76 H100 B4 Mn4 N8 O8P 1 21/c 115.2676; 8.5852; 15.8554
90; 113.848; 90
1900.81Braunschweig, Holger; Kramer, Thomas; Radacki, Krzysztof; Shang, Rong; Siedler, Eva; Werner, Christine
Isolation of the key intermediates of base-promoted borylene–carbonyl coupling reactions
Chemical Science, 2014, 5, 2271
1516561 CIFC26 H32 B Mn N2 O3P n m a13.024; 9.225; 19.975
90; 90; 90
2400Braunschweig, Holger; Kramer, Thomas; Radacki, Krzysztof; Shang, Rong; Siedler, Eva; Werner, Christine
Isolation of the key intermediates of base-promoted borylene‒carbonyl coupling reactions
Chemical Science, 2014, 5, 2271
1516562 CIFC15 H29 B N2P b c a14.3661; 12.0848; 18.962
90; 90; 90
3292Braunschweig, Holger; Kramer, Thomas; Radacki, Krzysztof; Shang, Rong; Siedler, Eva; Werner, Christine
Isolation of the key intermediates of base-promoted borylene–carbonyl coupling reactions
Chemical Science, 2014, 5, 2271
1516563 CIFC14 H12 F N O2P 1 21/c 117.7553; 4.9562; 13.1145
90; 95.52; 90
1148.71Jin, Li-Mei; Lu, Hongjian; Cui, Yuan; Lizardi, Christopher L.; Arzua, Thiago N.; Wojtas, Lukasz; Cui, Xin; Zhang, X. Peter
Selective Radical Amination of Aldehydic C(sp(2))-H Bonds with Fluoroaryl Azides via Co(II)-Based Metalloradical Catalysis: Synthesis of N-Fluoroaryl Amides from Aldehydes under Neutral and Nonoxidative Conditions.
Chemical science (Royal Society of Chemistry : 2010), 2014, 5, 2422-2427
1516564 CIFC20 H15 F5 N2 O3R -3 :H24.8585; 24.8585; 16.8633
90; 90; 120
9024.5Jin, Li-Mei; Lu, Hongjian; Cui, Yuan; Lizardi, Christopher L.; Arzua, Thiago N.; Wojtas, Lukasz; Cui, Xin; Zhang, X. Peter
Selective Radical Amination of Aldehydic C(sp(2))-H Bonds with Fluoroaryl Azides via Co(II)-Based Metalloradical Catalysis: Synthesis of N-Fluoroaryl Amides from Aldehydes under Neutral and Nonoxidative Conditions.
Chemical science (Royal Society of Chemistry : 2010), 2014, 5, 2422-2427
1516565 CIFC52 H70 N O4 PP 21 21 2113.3371; 19.9237; 34.7236
90; 90; 90
9226.9Zeng, Bi-Shun; Yu, Xinyi; Siu, Paul W.; Scheidt, Karl A.
Catalytic enantioselective synthesis of 2-aryl-chromenes
Chemical Science, 2014, 5, 2277
1516566 CIFC60 H69 B Cl2 F4 N O4 P PdP 21 21 2112.2225; 20.8872; 21.6966
90; 90; 90
5539.01Zeng, Bi-Shun; Yu, Xinyi; Siu, Paul W.; Scheidt, Karl A.
Catalytic enantioselective synthesis of 2-aryl-chromenes
Chemical Science, 2014, 5, 2277
1516567 CIFC22 H18 N4 O12 Zn2P b a n16.2647; 14.5206; 9.6475
90; 90; 90
2278.48Henke, Sebastian; Li, Wei; Cheetham, Anthony K.
Guest-dependent mechanical anisotropy in pillared-layered soft porous crystals ‒ a nanoindentation study
Chemical Science, 2014, 5, 2392
1516568 CIFC22 H18 N4 O12 Zn2I 4/m c m15.25553; 15.25553; 19.3129
90; 90; 90
4494.71Henke, Sebastian; Li, Wei; Cheetham, Anthony K.
Guest-dependent mechanical anisotropy in pillared-layered soft porous crystals ‒ a nanoindentation study
Chemical Science, 2014, 5, 2392
1516569 CIFC22 H18 N4 O12 Zn2P 4/m m m10.94325; 10.94325; 9.67577
90; 90; 90
1158.72Henke, Sebastian; Li, Wei; Cheetham, Anthony K.
Guest-dependent mechanical anisotropy in pillared-layered soft porous crystals ‒ a nanoindentation study
Chemical Science, 2014, 5, 2392
1516570 CIFC22 H18 N4 O12 Zn2P 4/m m m10.90313; 10.90313; 9.649
90; 90; 90
1147.06Henke, Sebastian; Li, Wei; Cheetham, Anthony K.
Guest-dependent mechanical anisotropy in pillared-layered soft porous crystals ‒ a nanoindentation study
Chemical Science, 2014, 5, 2392
1516571 CIFC34 H48 N6 O12 Zn2I 4/m c m15.0609; 15.0609; 19.2433
90; 90; 90
4365Henke, Sebastian; Li, Wei; Cheetham, Anthony K.
Guest-dependent mechanical anisotropy in pillared-layered soft porous crystals ‒ a nanoindentation study
Chemical Science, 2014, 5, 2392
1516572 CIFC30 H24 N2 O8 Zn2P 4/m b m15.4195; 15.4195; 9.6416
90; 90; 90
2292.4Henke, Sebastian; Li, Wei; Cheetham, Anthony K.
Guest-dependent mechanical anisotropy in pillared-layered soft porous crystals ‒ a nanoindentation study
Chemical Science, 2014, 5, 2392
1516573 CIFC22 H18 Br2 N2 O8 Zn2P b a n16.3684; 14.4237; 9.6406
90; 90; 90
2276.08Henke, Sebastian; Li, Wei; Cheetham, Anthony K.
Guest-dependent mechanical anisotropy in pillared-layered soft porous crystals ‒ a nanoindentation study
Chemical Science, 2014, 5, 2392
1516588 CIFC47 H73 N Si ThP b c a10.4251; 20.765; 44.289
90; 90; 90
9587.6Ren, Wenshan; Zhou, Enwei; Fang, Bo; Zi, Guofu; Fang, De-Cai; Walter, Marc D.
Si‒H addition followed by C‒H bond activation induced by a terminal thorium imido metallocene: a combined experimental and computational study
Chemical Science, 2014, 5, 3165
1516589 CIFC53 H75 N Si ThP 1 21/c 116.578; 16.572; 17.515
90; 97.936; 90
4765.8Ren, Wenshan; Zhou, Enwei; Fang, Bo; Zi, Guofu; Fang, De-Cai; Walter, Marc D.
Si‒H addition followed by C‒H bond activation induced by a terminal thorium imido metallocene: a combined experimental and computational study
Chemical Science, 2014, 5, 3165
1516590 CIFC54 H87 N3 ThP -110.436; 15.509; 20.314
92.787; 92.25; 109.072
3098.4Ren, Wenshan; Zhou, Enwei; Fang, Bo; Zi, Guofu; Fang, De-Cai; Walter, Marc D.
Si‒H addition followed by C‒H bond activation induced by a terminal thorium imido metallocene: a combined experimental and computational study
Chemical Science, 2014, 5, 3165
1516591 CIFC50 H62 Cl2 N8 O6 Zn2P -113.4923; 13.5958; 15.0327
108.107; 104.82; 90.868
2520.35Li, Chi-Huan; Chuang, Hui-Ju; Li, Chen-Yu; Ko, Bao-Tsan; Lin, Chia-Her
Bimetallic nickel and cobalt complexes as high-performance catalysts for copolymerization of carbon dioxide with cyclohexene oxide
Polymer Chemistry, 2014, 5, 4875
1516592 CIFC118 H116 Co4 N16 O13P -111.7828; 14.8129; 17.4408
94.041; 107.638; 95.432
2872.13Li, Chi-Huan; Chuang, Hui-Ju; Li, Chen-Yu; Ko, Bao-Tsan; Lin, Chia-Her
Bimetallic nickel and cobalt complexes as high-performance catalysts for copolymerization of carbon dioxide with cyclohexene oxide
Polymer Chemistry, 2014, 5, 4875
1516593 CIFC50 H62 Cl2 N8 Ni2 O6P -112.0189; 14.7702; 14.7768
107.972; 96.642; 95.331
2455.4Li, Chi-Huan; Chuang, Hui-Ju; Li, Chen-Yu; Ko, Bao-Tsan; Lin, Chia-Her
Bimetallic nickel and cobalt complexes as high-performance catalysts for copolymerization of carbon dioxide with cyclohexene oxide
Polymer Chemistry, 2014, 5, 4875
1516594 CIFC26 H28 N4 OC 1 2/c 130.8673; 14.8514; 10.3727
90; 94.543; 90
4740.14Li, Chi-Huan; Chuang, Hui-Ju; Li, Chen-Yu; Ko, Bao-Tsan; Lin, Chia-Her
Bimetallic nickel and cobalt complexes as high-performance catalysts for copolymerization of carbon dioxide with cyclohexene oxide
Polymer Chemistry, 2014, 5, 4875
1516597 CIFC30 H25 Br N2 O3 SP -110.8564; 14.3921; 18.5751
77.707; 84.454; 69.815
2660.74Li, Long; Shu, Chao; Zhou, Bo; Yu, Yong-Fei; Xiao, Xin-Yu; Ye, Long-Wu
Generation of gold carbenes in water: efficient intermolecular trapping of the α-oxo gold carbenoids by indoles and anilines
Chemical Science, 2014, 5, 4057
1516598 CIFC29 H27 Br N2 O3 SP 1 21/n 112.621; 9.6352; 21.5566
90; 94.967; 90
2611.6Li, Long; Shu, Chao; Zhou, Bo; Yu, Yong-Fei; Xiao, Xin-Yu; Ye, Long-Wu
Generation of gold carbenes in water: efficient intermolecular trapping of the α-oxo gold carbenoids by indoles and anilines
Chemical Science, 2014, 5, 4057
1516599 CIFC24 H72 Cl2 In2 N4 Si8P -18.9952; 12.0644; 23.969
80.621; 83.006; 66.929
2356.3Yamashita, Yasuhiro; Saito, Yuki; Imaizumi, Takaki; Kobayashi, Shū
A Lewis acid/metal amide hybrid as an efficient catalyst for carbon‒carbon bond formation
Chem. Sci., 2014, 5, 3958
1516666 CIFC5 I O5 ReC m c m7.6549; 11.1028; 10.9893
90; 90; 90
933.99Hernández, José G.; Butler, Ian S.; Friščić, Tomislav
Multi-step and multi-component organometallic synthesis in one pot using orthogonal mechanochemical reactions
Chemical Science, 2014, 5, 3576
1516667 CIFC5 Br Mn O5P n m a11.7723; 11.5071; 6.1089
90; 90; 90
827.54Hernández, José G.; Butler, Ian S.; Friščić, Tomislav
Multi-step and multi-component organometallic synthesis in one pot using orthogonal mechanochemical reactions
Chemical Science, 2014, 5, 3576
1516668 CIFC28 H19 N5 O6 Re2P 1 21/n 112.6739; 11.2202; 19.9289
90; 104.719; 90
2741Hernández, José G.; Butler, Ian S.; Friščić, Tomislav
Multi-step and multi-component organometallic synthesis in one pot using orthogonal mechanochemical reactions
Chemical Science, 2014, 5, 3576
1516669 CIFC40 H50 S Si2P -18.3989; 12.4017; 17.7936
88.626; 88.89; 81.912
1834.2Rudebusch, Gabriel E.; Fix, Aaron G.; Henthorn, Hillary A.; Vonnegut, Chris L.; Zakharov, Lev N.; Haley, Michael M.
Quinoidal diindenothienoacenes: synthesis and properties of new functional organic materials
Chemical Science, 2014, 5, 3627
1516670 CIFC42 H50 S2 Si2P -17.4177; 14.5332; 18.922
73.889; 84.135; 78.229
1916.3Rudebusch, Gabriel E.; Fix, Aaron G.; Henthorn, Hillary A.; Vonnegut, Chris L.; Zakharov, Lev N.; Haley, Michael M.
Quinoidal diindenothienoacenes: synthesis and properties of new functional organic materials
Chemical Science, 2014, 5, 3627
1516671 CIFC34 H38 S Si2P -17.0866; 16.2124; 26.849
85.812; 84.502; 77.978
2998.7Rudebusch, Gabriel E.; Fix, Aaron G.; Henthorn, Hillary A.; Vonnegut, Chris L.; Zakharov, Lev N.; Haley, Michael M.
Quinoidal diindenothienoacenes: synthesis and properties of new functional organic materials
Chemical Science, 2014, 5, 3627
1516672 CIFC44 H50 S3 Si2P -17.5217; 14.0563; 20.336
73.188; 81.718; 82.685
2028.4Rudebusch, Gabriel E.; Fix, Aaron G.; Henthorn, Hillary A.; Vonnegut, Chris L.; Zakharov, Lev N.; Haley, Michael M.
Quinoidal diindenothienoacenes: synthesis and properties of new functional organic materials
Chemical Science, 2014, 5, 3627
1516673 CIFC18 H8 O2 SP c a 2115.913; 11.398; 6.921
90; 90; 90
1255.3Rudebusch, Gabriel E.; Fix, Aaron G.; Henthorn, Hillary A.; Vonnegut, Chris L.; Zakharov, Lev N.; Haley, Michael M.
Quinoidal diindenothienoacenes: synthesis and properties of new functional organic materials
Chemical Science, 2014, 5, 3627
1516674 CIFC20 H8 O2 S2P 1 21/c 112.983; 3.9148; 14.969
90; 111.93; 90
705.8Rudebusch, Gabriel E.; Fix, Aaron G.; Henthorn, Hillary A.; Vonnegut, Chris L.; Zakharov, Lev N.; Haley, Michael M.
Quinoidal diindenothienoacenes: synthesis and properties of new functional organic materials
Chemical Science, 2014, 5, 3627
1516675 CIFC28 H33 Fe N4 O3 SP 1 21/c 127.927; 8.0895; 38.227
90; 98.822; 90
8534Pulukkody, Randara; Kyran, Samuel J.; Drummond, Michael J.; Hsieh, Chung-Hung; Darensbourg, Donald J.; Darensbourg, Marcetta Y.
Hammett correlations as test of mechanism of CO-induced disulfide elimination from dinitrosyl iron complexes
Chemical Science, 2014, 5, 3795
1516676 CIFC31 H39 Fe N4 O2 SP 1 21/c 116.745; 8.1442; 22.278
90; 93.72; 90
3031.8Pulukkody, Randara; Kyran, Samuel J.; Drummond, Michael J.; Hsieh, Chung-Hung; Darensbourg, Donald J.; Darensbourg, Marcetta Y.
Hammett correlations as test of mechanism of CO-induced disulfide elimination from dinitrosyl iron complexes
Chemical Science, 2014, 5, 3795
1516677 CIFC27 H30 Cl Fe N4 O2 SP 1 21/n 112.028; 14.71; 16.167
90; 104.944; 90
2763.7Pulukkody, Randara; Kyran, Samuel J.; Drummond, Michael J.; Hsieh, Chung-Hung; Darensbourg, Donald J.; Darensbourg, Marcetta Y.
Hammett correlations as test of mechanism of CO-induced disulfide elimination from dinitrosyl iron complexes
Chemical Science, 2014, 5, 3795
1516678 CIFC27 H30 Fe N5 O4 SP 1 21/c 115.596; 7.9152; 23.348
90; 107.772; 90
2744.7Pulukkody, Randara; Kyran, Samuel J.; Drummond, Michael J.; Hsieh, Chung-Hung; Darensbourg, Donald J.; Darensbourg, Marcetta Y.
Hammett correlations as test of mechanism of CO-induced disulfide elimination from dinitrosyl iron complexes
Chemical Science, 2014, 5, 3795
1516679 CIFC70 H98 Mg O13 Zn2P 43 21 212.1808; 12.1808; 44.474
90; 90; 90
6598.7Bluemke, Tobias D.; Clegg, William; García-Alvarez, Pablo; Kennedy, Alan R.; Koszinowski, Konrad; McCall, Matthew D.; Russo, Luca; Hevia, Eva
Structural and reactivity insights in Mg–Zn hybrid chemistry: Zn–I exchange and Pd-catalysed cross-coupling applications of aromatic substrates
Chemical Science, 2014, 5, 3552
1516680 CIFC34 H48 Cl I Mg N2 O5 ZnP 1 21/c 116.1212; 9.5045; 24.1563
90; 98.132; 90
3664.1Bluemke, Tobias D.; Clegg, William; García-Alvarez, Pablo; Kennedy, Alan R.; Koszinowski, Konrad; McCall, Matthew D.; Russo, Luca; Hevia, Eva
Structural and reactivity insights in Mg‒Zn hybrid chemistry: Zn‒I exchange and Pd-catalysed cross-coupling applications of aromatic substrates
Chemical Science, 2014, 5, 3552
1516681 CIFC91.81 H109.81 Cl6.44 Cu F N4 O10P -117.7109; 28.5979; 31.0744
67.271; 79.167; 84.672
14254.5Brugnara, Andrea; Topić, Filip; Rissanen, Kari; Lande, Aurélien de la; Colasson, Benoit; Reinaud, Olivia
Selective recognition of fluoride anion in water by a copper(ii) center embedded in a hydrophobic cavity
Chemical Science, 2014, 5, 3897
1516716 CIFC68 H44 Ir2 N8 O9 YP -19.059; 15.197; 23.751
73.595; 88.406; 81.684
3103Li, Lina; Zhang, Shuquan; Xu, Liangjin; Wang, Jinyun; Shi, Lin-Xi; Chen, Zhong-Ning; Hong, Maochun; Luo, Junhua
Effective visible-light driven CO2photoreduction via a promising bifunctional iridium coordination polymer
Chemical Science, 2014, 5, 3808
1516717 CIFC30 H24 N2 OP 1 21/n 111.0962; 21.8; 19.774
90; 105.379; 90
4612Li, Ruohan; Xiao, Shuzhang; Li, Yi; Lin, Qifei; Zhang, Ronghua; Zhao, Jun; Yang, Changying; Zou, Kun; Li, Dongsheng; Yi, Tao
Polymorphism-dependent and piezochromic luminescence based on molecular packing of a conjugated molecule
Chemical Science, 2014, 5, 3922
1516718 CIFC33 H28 N2 O2P b c a12.859; 15.737; 25.688
90; 90; 90
5198Li, Ruohan; Xiao, Shuzhang; Li, Yi; Lin, Qifei; Zhang, Ronghua; Zhao, Jun; Yang, Changying; Zou, Kun; Li, Dongsheng; Yi, Tao
Polymorphism-dependent and piezochromic luminescence based on molecular packing of a conjugated molecule
Chemical Science, 2014, 5, 3922
1516719 CIFC29 H20.6667 N2 O0.3333P 1 21/n 119.548; 18.292; 21.819
90; 108.996; 90
7377Li, Ruohan; Xiao, Shuzhang; Li, Yi; Lin, Qifei; Zhang, Ronghua; Zhao, Jun; Yang, Changying; Zou, Kun; Li, Dongsheng; Yi, Tao
Polymorphism-dependent and piezochromic luminescence based on molecular packing of a conjugated molecule
Chemical Science, 2014, 5, 3922
1516720 CIFC33 H28 N2 O2P b c a12.852; 15.692; 25.641
90; 90; 90
5171Li, Ruohan; Xiao, Shuzhang; Li, Yi; Lin, Qifei; Zhang, Ronghua; Zhao, Jun; Yang, Changying; Zou, Kun; Li, Dongsheng; Yi, Tao
Polymorphism-dependent and piezochromic luminescence based on molecular packing of a conjugated molecule
Chemical Science, 2014, 5, 3922
1516768 CIFC40 H32 Cl F12 N5 S4P -18.0301; 16.9861; 17.595
64.243; 80.825; 77.765
2106.2Busschaert, Nathalie; Elmes, Robert B. P.; Czech, Dawid D.; Wu, Xin; Kirby, Isabelle L.; Peck, Evan M.; Hendzel, Kevin D.; Shaw, Scott K.; Chan, Bun; Smith, Bradley D.; Jolliffe, Katrina A.; Gale, Philip A.
Thiosquaramides: pH switchable anion transporters
Chemical Science, 2014, 5, 3617
1516769 CIFC34 H50 N2 O3 SP -111.0175; 12.8086; 12.9025
91.871; 113.774; 96.73
1648.39Busschaert, Nathalie; Elmes, Robert B. P.; Czech, Dawid D.; Wu, Xin; Kirby, Isabelle L.; Peck, Evan M.; Hendzel, Kevin D.; Shaw, Scott K.; Chan, Bun; Smith, Bradley D.; Jolliffe, Katrina A.; Gale, Philip A.
Thiosquaramides: pH switchable anion transporters
Chemical Science, 2014, 5, 3617
1516770 CIFC18 H18 N2 O S3P 1 21/n 18.0488; 11.6233; 19.2104
90; 90.883; 90
1796.99Busschaert, Nathalie; Elmes, Robert B. P.; Czech, Dawid D.; Wu, Xin; Kirby, Isabelle L.; Peck, Evan M.; Hendzel, Kevin D.; Shaw, Scott K.; Chan, Bun; Smith, Bradley D.; Jolliffe, Katrina A.; Gale, Philip A.
Thiosquaramides: pH switchable anion transporters
Chemical Science, 2014, 5, 3617
1516771 CIFC36 H56 N2 O2 S4P 1 21/c 118.2073; 11.9379; 19.5492
90; 115.355; 90
3839.8Busschaert, Nathalie; Elmes, Robert B. P.; Czech, Dawid D.; Wu, Xin; Kirby, Isabelle L.; Peck, Evan M.; Hendzel, Kevin D.; Shaw, Scott K.; Chan, Bun; Smith, Bradley D.; Jolliffe, Katrina A.; Gale, Philip A.
Thiosquaramides: pH switchable anion transporters
Chemical Science, 2014, 5, 3617
1516783 CIFC61 H51 N7 O6P -19.6372; 13.2613; 20.4245
79.8271; 76.8586; 86.464
2501.34Veliks, Janis; Tseng, Jui-Chang; Arias, Karla I.; Weisshar, Florian; Linden, Anthony; Siegel, Jay S.
Linear bilateral extended 2,2′:6′,2′′-terpyridine ligands, their coordination complexes and heterometallic supramolecular networks
Chem. Sci., 2014, 5, 4317
1516784 CIFC51 H45 N5 O6P 1 21/n 111.64397; 24.31232; 15.4118
90; 104.526; 90
4223.49Veliks, Janis; Tseng, Jui-Chang; Arias, Karla I.; Weisshar, Florian; Linden, Anthony; Siegel, Jay S.
Linear bilateral extended 2,2′:6′,2′′-terpyridine ligands, their coordination complexes and heterometallic supramolecular networks
Chem. Sci., 2014, 5, 4317
1516785 CIFC31 H19 N3 O2P 1 21/c 130.3556; 5.611; 13.1495
90; 92.9605; 90
2236.7Veliks, Janis; Tseng, Jui-Chang; Arias, Karla I.; Weisshar, Florian; Linden, Anthony; Siegel, Jay S.
Linear bilateral extended 2,2′:6′,2′′-terpyridine ligands, their coordination complexes and heterometallic supramolecular networks
Chem. Sci., 2014, 5, 4317
1516786 CIFC72 H61 F12 Fe N7 O6 P2P -114.2809; 15.6419; 17.7181
100.41; 107.925; 94.131
3669.16Veliks, Janis; Tseng, Jui-Chang; Arias, Karla I.; Weisshar, Florian; Linden, Anthony; Siegel, Jay S.
Linear bilateral extended 2,2′:6′,2′′-terpyridine ligands, their coordination complexes and heterometallic supramolecular networks
Chem. Sci., 2014, 5, 4317
1516787 CIFC76 H67 F12 N9 O6 P2 RuP -114.138; 14.332; 19.077
91.222; 108.825; 93.257
3650Veliks, Janis; Tseng, Jui-Chang; Arias, Karla I.; Weisshar, Florian; Linden, Anthony; Siegel, Jay S.
Linear bilateral extended 2,2′:6′,2′′-terpyridine ligands, their coordination complexes and heterometallic supramolecular networks
Chem. Sci., 2014, 5, 4317
1516788 CIFC78 H66 F12 N12 O5 P2 ZnP -114.38087; 14.4368; 19.8
96.8363; 107.786; 91.1601
3879.48Veliks, Janis; Tseng, Jui-Chang; Arias, Karla I.; Weisshar, Florian; Linden, Anthony; Siegel, Jay S.
Linear bilateral extended 2,2′:6′,2′′-terpyridine ligands, their coordination complexes and heterometallic supramolecular networks
Chem. Sci., 2014, 5, 4317
1516789 CIFC47 H37 N5 O4C 1 2/c 132.6617; 8.8705; 25.8704
90; 93.738; 90
7479.4Veliks, Janis; Tseng, Jui-Chang; Arias, Karla I.; Weisshar, Florian; Linden, Anthony; Siegel, Jay S.
Linear bilateral extended 2,2′:6′,2′′-terpyridine ligands, their coordination complexes and heterometallic supramolecular networks
Chem. Sci., 2014, 5, 4317
1516790 CIFC142 H107 Ag2 F36 Fe2 N33 O8 P6P -117.3266; 21.9786; 23.2172
99.59; 108.832; 107.228
7649.13Veliks, Janis; Tseng, Jui-Chang; Arias, Karla I.; Weisshar, Florian; Linden, Anthony; Siegel, Jay S.
Linear bilateral extended 2,2′:6′,2′′-terpyridine ligands, their coordination complexes and heterometallic supramolecular networks
Chem. Sci., 2014, 5, 4317
1516791 CIFC69 H50.5 Cu F18 Fe N15.5 O4 P3P -114.9414; 15.3956; 18.3235
94.4451; 91.636; 113.008
3860.05Veliks, Janis; Tseng, Jui-Chang; Arias, Karla I.; Weisshar, Florian; Linden, Anthony; Siegel, Jay S.
Linear bilateral extended 2,2′:6′,2′′-terpyridine ligands, their coordination complexes and heterometallic supramolecular networks
Chem. Sci., 2014, 5, 4317
1516792 CIFC34 H26 I2 N2 O8P -16.6274; 9.4654; 12.3549
82.12; 80.651; 79.408
747.1Cao, Dennis; Hong, Michael; Blackburn, Anthea K.; Liu, Zhichang; Holcroft, James M.; Stoddart, J. Fraser
Two-point halogen bonding between 3,6-dihalopyromellitic diimides
Chem. Sci., 2014, 5, 4242
1516793 CIFC28 H28 Br2 N4 O8P 1 21/c 16.7598; 22.6656; 9.1153
90; 101.623; 90
1367.96Cao, Dennis; Hong, Michael; Blackburn, Anthea K.; Liu, Zhichang; Holcroft, James M.; Stoddart, J. Fraser
Two-point halogen bonding between 3,6-dihalopyromellitic diimides
Chem. Sci., 2014, 5, 4242
1516794 CIFC28 H28 Cl2 N4 O8P 1 21/c 16.6819; 22.978; 8.8554
90; 101.576; 90
1331.97Cao, Dennis; Hong, Michael; Blackburn, Anthea K.; Liu, Zhichang; Holcroft, James M.; Stoddart, J. Fraser
Two-point halogen bonding between 3,6-dihalopyromellitic diimides
Chem. Sci., 2014, 5, 4242
1516795 CIFC15 H13 I2 N3 O6P -17.2221; 9.4868; 13.2822
93.245; 102.205; 99.769
872.51Cao, Dennis; Hong, Michael; Blackburn, Anthea K.; Liu, Zhichang; Holcroft, James M.; Stoddart, J. Fraser
Two-point halogen bonding between 3,6-dihalopyromellitic diimides
Chem. Sci., 2014, 5, 4242
1516796 CIFC10 H2 Br2 N2 O4P 1 21/c 17.3668; 5.4181; 12.525
90; 92.257; 90
499.54Cao, Dennis; Hong, Michael; Blackburn, Anthea K.; Liu, Zhichang; Holcroft, James M.; Stoddart, J. Fraser
Two-point halogen bonding between 3,6-dihalopyromellitic diimides
Chem. Sci., 2014, 5, 4242

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