Crystallography Open Database

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1531039 CIFC70.45 H104.45 Cl13.38 N8 O12.05P 114.3767; 24.3477; 24.5528
90.131; 93.427; 91.09
8577.5Rodríguez-Vázquez, Nuria; García-Fandiño, Rebeca; Amorín, Manuel; Granja, Juan R.
Self-assembling α,γ-cyclic peptides that generate cavities with tunable properties
Chem. Sci., 2016, 7, 183
1532467 CIFC11 H7 F2 N3 O3 SC 1 2 126.261; 5.162; 9.7804
90; 111.188; 90
1236.2Zhang, Huatang; Liu, Ruochuan; Liu, Jie; Li, Lin; Wang, Ping; Yao, Shao Q.; Xu, Zhengtao; Sun, Hongyan
A minimalist fluorescent probe for differentiating Cys, Hcy and GSH in live cells
Chem. Sci., 2016, 7, 256
1532488 CIFC15 H10 Br N3 O2P -15.2396; 10.766; 12.305
97.556; 93.106; 95.573
683.3Vincent-Rocan, Jean-François; Ivanovich, Ryan A.; Clavette, Christian; Leckett, Kyle; Bejjani, Julien; Beauchemin, André M.
Cascade reactions of nitrogen-substituted isocyanates: a new tool in heterocyclic chemistry
Chem. Sci., 2016, 7, 315
1532489 CIFC18 H15 N3 SP 1 21/c 19.3536; 17.701; 9.8752
90; 111.505; 90
1521.2Vincent-Rocan, Jean-François; Ivanovich, Ryan A.; Clavette, Christian; Leckett, Kyle; Bejjani, Julien; Beauchemin, André M.
Cascade reactions of nitrogen-substituted isocyanates: a new tool in heterocyclic chemistry
Chem. Sci., 2016, 7, 315
1532503 CIFC38 H80 Fe2 O6 P2 Si8P 1 21/c 115.6926; 17.5019; 21.2042
90; 110.633; 90
5450.2Sunada, Yusuke; Ishida, Shintaro; Hirakawa, Fumiya; Shiota, Yoshihito; Yoshizawa, Kazunari; Kanegawa, Shinji; Sato, Osamu; Nagashima, Hideo; Iwamoto, Takeaki
Persistent four-coordinate iron-centered radical stabilized by π-donation
Chem. Sci., 2016, 7, 191
1532504 CIFC26 H52 Fe N O3 P Si4P -19.4542; 11.3877; 16.3807
75.408; 87.846; 79.154
1676.1Sunada, Yusuke; Ishida, Shintaro; Hirakawa, Fumiya; Shiota, Yoshihito; Yoshizawa, Kazunari; Kanegawa, Shinji; Sato, Osamu; Nagashima, Hideo; Iwamoto, Takeaki
Persistent four-coordinate iron-centered radical stabilized by π-donation
Chem. Sci., 2016, 7, 191
1532505 CIFC22 H49 Fe O3 P Si5P -111.1846; 11.2283; 14.972
83.758; 76.946; 60.902
1600.5Sunada, Yusuke; Ishida, Shintaro; Hirakawa, Fumiya; Shiota, Yoshihito; Yoshizawa, Kazunari; Kanegawa, Shinji; Sato, Osamu; Nagashima, Hideo; Iwamoto, Takeaki
Persistent four-coordinate iron-centered radical stabilized by π-donation
Chem. Sci., 2016, 7, 191
1532506 CIFC37 H56 Fe O3 P Si4 SnP 21 21 2111.387; 14.883; 24.983
90; 90; 90
4233.9Sunada, Yusuke; Ishida, Shintaro; Hirakawa, Fumiya; Shiota, Yoshihito; Yoshizawa, Kazunari; Kanegawa, Shinji; Sato, Osamu; Nagashima, Hideo; Iwamoto, Takeaki
Persistent four-coordinate iron-centered radical stabilized by π-donation
Chem. Sci., 2016, 7, 191
1534126 CIFC16 H13 N O3P b c a7.2317; 11.2958; 32.232
90; 90; 90
2633Huang, Zheng; Askari, Mohammad S.; Esguerra, Kenneth Virgel N.; Dai, Tian-Yang; Kwon, Ohhyeon; Ottenwaelder, Xavier; Lumb, Jean-Philip
A bio-inspired synthesis of oxindoles by catalytic aerobic dual C‒H functionalization of phenols
Chem. Sci., 2016, 7, 358
1534127 CIFC17 H15 N O3P 1 21/c 15.792; 23.556; 11.041
90; 113.83; 90
1378Huang, Zheng; Askari, Mohammad S.; Esguerra, Kenneth Virgel N.; Dai, Tian-Yang; Kwon, Ohhyeon; Ottenwaelder, Xavier; Lumb, Jean-Philip
A bio-inspired synthesis of oxindoles by catalytic aerobic dual C‒H functionalization of phenols
Chem. Sci., 2016, 7, 358
1534128 CIFC18 H19 N O5P 1 21 111.1595; 6.7253; 11.4275
90; 103.413; 90
834.25Huang, Zheng; Askari, Mohammad S.; Esguerra, Kenneth Virgel N.; Dai, Tian-Yang; Kwon, Ohhyeon; Ottenwaelder, Xavier; Lumb, Jean-Philip
A bio-inspired synthesis of oxindoles by catalytic aerobic dual C‒H functionalization of phenols
Chem. Sci., 2016, 7, 358
1534129 CIFC23 H19 N O4P 21 21 217.6287; 11.5801; 20.615
90; 90; 90
1821.2Huang, Zheng; Askari, Mohammad S.; Esguerra, Kenneth Virgel N.; Dai, Tian-Yang; Kwon, Ohhyeon; Ottenwaelder, Xavier; Lumb, Jean-Philip
A bio-inspired synthesis of oxindoles by catalytic aerobic dual C‒H functionalization of phenols
Chem. Sci., 2016, 7, 358
1534130 CIFC54.5 H79 Cl5 Cu2 F12 N6 O6 Sb2P -113.668; 15.095; 19.109
79.735; 89.183; 63.926
3475Huang, Zheng; Askari, Mohammad S.; Esguerra, Kenneth Virgel N.; Dai, Tian-Yang; Kwon, Ohhyeon; Ottenwaelder, Xavier; Lumb, Jean-Philip
A bio-inspired synthesis of oxindoles by catalytic aerobic dual C‒H functionalization of phenols
Chem. Sci., 2016, 7, 358
1534131 CIFC64 H54 B2 O4P -17.553; 12.357; 12.549
83.18; 74.39; 84.51
1117.6Osumi, Shinichiro; Saito, Shohei; Dou, Chuandong; Matsuo, Kyohei; Kume, Keita; Yoshikawa, Hirofumi; Awaga, Kunio; Yamaguchi, Shigehiro
Boron-doped nanographene: Lewis acidity, redox properties, and battery electrode performance
Chem. Sci., 2016, 7, 219
1534132 CIFC96 H118 B2 O4P -111.769; 14.134; 23.62
84.13; 87.54; 84.78
3890Osumi, Shinichiro; Saito, Shohei; Dou, Chuandong; Matsuo, Kyohei; Kume, Keita; Yoshikawa, Hirofumi; Awaga, Kunio; Yamaguchi, Shigehiro
Boron-doped nanographene: Lewis acidity, redox properties, and battery electrode performance
Chem. Sci., 2016, 7, 219
1534133 CIFC102 H130 B2 K3 N6 O18P 1 21/n 115.4324; 29.3994; 21.2075
90; 97.632; 90
9536.7Osumi, Shinichiro; Saito, Shohei; Dou, Chuandong; Matsuo, Kyohei; Kume, Keita; Yoshikawa, Hirofumi; Awaga, Kunio; Yamaguchi, Shigehiro
Boron-doped nanographene: Lewis acidity, redox properties, and battery electrode performance
Chem. Sci., 2016, 7, 219
1534134 CIFC88 H82 B2 N4 O4P 1 21/c 117.0469; 17.6986; 23.1757
90; 99.4921; 90
6896.5Osumi, Shinichiro; Saito, Shohei; Dou, Chuandong; Matsuo, Kyohei; Kume, Keita; Yoshikawa, Hirofumi; Awaga, Kunio; Yamaguchi, Shigehiro
Boron-doped nanographene: Lewis acidity, redox properties, and battery electrode performance
Chem. Sci., 2016, 7, 219
1534349 CIFC30 H54 O3 Si4P 1 21/c 111.113; 35.197; 9.482
90; 102.084; 90
3626.6Gati, Wafa; Yamamoto, Hisashi
A highly diastereoselective “super silyl” governed aldol reaction: synthesis of α,β-dioxyaldehydes and 1,2,3-triols
Chem. Sci., 2016, 7, 394
1534350 CIFC24 H64 O3 Si8P 1 21/c 116.614; 18.221; 14.051
90; 105.69; 90
4095Gati, Wafa; Yamamoto, Hisashi
A highly diastereoselective “super silyl” governed aldol reaction: synthesis of α,β-dioxyaldehydes and 1,2,3-triols
Chem. Sci., 2016, 7, 394
1534393 CIFC86 H74 Cl4 F12 N6 O5 P2P 1 21/n 111.1928; 21.893; 32.961
90; 92.044; 90
8072Wang, Han-Xiao; Meng, Zheng; Xiang, Jun-Feng; Xia, Yu-Xiang; Sun, Yihua; Hu, Shu-Zhen; Chen, Hui; Yao, Jiannian; Chen, Chuan-Feng
Guest-dependent directional complexation based on triptycene derived oxacalixarene: formation of oriented rotaxanes
Chem. Sci., 2016, 7, 469
1534394 CIFC106 H97 Cl21 F12 N6 O6 P2P -111.354; 17.925; 30.835
103.44; 93.42; 103.76
5884Wang, Han-Xiao; Meng, Zheng; Xiang, Jun-Feng; Xia, Yu-Xiang; Sun, Yihua; Hu, Shu-Zhen; Chen, Hui; Yao, Jiannian; Chen, Chuan-Feng
Guest-dependent directional complexation based on triptycene derived oxacalixarene: formation of oriented rotaxanes
Chem. Sci., 2016, 7, 469
1534395 CIFC99 H88 F6 N5 O7 PI 41/a33.379; 33.379; 40.257
90; 90; 90
44853Wang, Han-Xiao; Meng, Zheng; Xiang, Jun-Feng; Xia, Yu-Xiang; Sun, Yihua; Hu, Shu-Zhen; Chen, Hui; Yao, Jiannian; Chen, Chuan-Feng
Guest-dependent directional complexation based on triptycene derived oxacalixarene: formation of oriented rotaxanes
Chem. Sci., 2016, 7, 469
1534396 CIFC193 H178 Cl2 N8 O36P -114.0049; 23.6564; 26.0431
71.035; 82.975; 82.271
8057.2Jarolímová, Zdeňka; Vishe, Mahesh; Lacour, Jérôme; Bakker, Eric
Potassium ion-selective fluorescent and pH independent nanosensors based on functionalized polyether macrocycles
Chem. Sci., 2016, 7, 525
1534397 CIFC30 H25 Cl3 N2 S2P 6513.8888; 13.8888; 25.754
90; 90; 120
4302.3Chen, Jun-Feng; Gong, Dan-Ping; Wen, Jing; Ma, Haibo; Cao, Deng-Ke
2-(Anthracenyl)-4,5-bis(2,5-dimethyl(3-thienyl))-1H-imidazole: regulatable stacking structures, reversible grinding- and heating-induced emission switching, and solid-state photodimerization behavior
Chem. Sci., 2016, 7, 451
1534398 CIFC31 H32 N2 O2 S2P 1 21/c 122.178; 7.454; 18.052
90; 104.184; 90
2893.3Chen, Jun-Feng; Gong, Dan-Ping; Wen, Jing; Ma, Haibo; Cao, Deng-Ke
2-(Anthracenyl)-4,5-bis(2,5-dimethyl(3-thienyl))-1H-imidazole: regulatable stacking structures, reversible grinding- and heating-induced emission switching, and solid-state photodimerization behavior
Chem. Sci., 2016, 7, 451
1534399 CIFC32 H31 F3 N2 O4 S2P 1 21/c 120.1561; 9.0577; 17.1173
90; 93.287; 90
3119.9Chen, Jun-Feng; Gong, Dan-Ping; Wen, Jing; Ma, Haibo; Cao, Deng-Ke
2-(Anthracenyl)-4,5-bis(2,5-dimethyl(3-thienyl))-1H-imidazole: regulatable stacking structures, reversible grinding- and heating-induced emission switching, and solid-state photodimerization behavior
Chem. Sci., 2016, 7, 451
1534400 CIFC64 H62 N6 O2 S4P b c a18.22; 12.964; 24.265
90; 90; 90
5731Chen, Jun-Feng; Gong, Dan-Ping; Wen, Jing; Ma, Haibo; Cao, Deng-Ke
2-(Anthracenyl)-4,5-bis(2,5-dimethyl(3-thienyl))-1H-imidazole: regulatable stacking structures, reversible grinding- and heating-induced emission switching, and solid-state photodimerization behavior
Chem. Sci., 2016, 7, 451
1536868 CIFC44 H36 Cl3 Dy N4 O10 Zn2C 1 2/c 116.203; 22.757; 14.315
90; 104.77; 90
5104Sun, Wen-Bin; Yan, Peng-Fei; Jiang, Shang-Da; Wang, Bing-Wu; Zhang, Yi-Quan; Li, Hong-Feng; Chen, Peng; Wang, Zhe-Ming; Gao, Song
High symmetry or low symmetry, that is the question ‒ high performance Dy(iii) single-ion magnets by electrostatic potential design
Chem. Sci., 2016, 7, 684
1536869 CIFC45 H40 Br3 Cl0 Dy N4 O12 Zn2P -110.6898; 15.3759; 16.5328
92.178; 108.24; 99.096
2537.31Sun, Wen-Bin; Yan, Peng-Fei; Jiang, Shang-Da; Wang, Bing-Wu; Zhang, Yi-Quan; Li, Hong-Feng; Chen, Peng; Wang, Zhe-Ming; Gao, Song
High symmetry or low symmetry, that is the question ‒ high performance Dy(iii) single-ion magnets by electrostatic potential design
Chem. Sci., 2016, 7, 684
1536870 CIFC88 H76 Br8 Dy2 N8 O18 Zn5P 1 21/n 112.6367; 16.8613; 23.4058
90; 104.117; 90
4836.5Sun, Wen-Bin; Yan, Peng-Fei; Jiang, Shang-Da; Wang, Bing-Wu; Zhang, Yi-Quan; Li, Hong-Feng; Chen, Peng; Wang, Zhe-Ming; Gao, Song
High symmetry or low symmetry, that is the question ‒ high performance Dy(iii) single-ion magnets by electrostatic potential design
Chem. Sci., 2016, 7, 684
1536871 CIFC44 H48 Cl3 Dy N4 O8 Zn2C 1 2/c 116.2823; 23.8976; 14.0704
90; 104.843; 90
5292.2Sun, Wen-Bin; Yan, Peng-Fei; Jiang, Shang-Da; Wang, Bing-Wu; Zhang, Yi-Quan; Li, Hong-Feng; Chen, Peng; Wang, Zhe-Ming; Gao, Song
High symmetry or low symmetry, that is the question ‒ high performance Dy(iii) single-ion magnets by electrostatic potential design
Chem. Sci., 2016, 7, 684
1536875 CIFC66 H90 N2 O8 Zn2P b c a10.881; 19.554; 29.442
90; 90; 90
6264.3Glavinović, Martin; Qi, Feng; Katsenis, Athanassios D.; Friščić, Tomislav; Lumb, Jean-Philip
Redox-promoted associative assembly of metal‒organic materials
Chem. Sci., 2016, 7, 707
1536876 CIFC38 H50 N2 O4 ZnP 1 21/c 110.671; 19.665; 17.723
90; 97.137; 90
3690Glavinović, Martin; Qi, Feng; Katsenis, Athanassios D.; Friščić, Tomislav; Lumb, Jean-Philip
Redox-promoted associative assembly of metal‒organic materials
Chem. Sci., 2016, 7, 707
1536877 CIFC32 H46 N2 O4 ZnP b c a12.2437; 18.3841; 30.3846
90; 90; 90
6839.3Glavinović, Martin; Qi, Feng; Katsenis, Athanassios D.; Friščić, Tomislav; Lumb, Jean-Philip
Redox-promoted associative assembly of metal‒organic materials
Chem. Sci., 2016, 7, 707
1536878 CIFC36 H52 N4 O4 ZnP 1 21/c 110.6541; 19.7432; 17.8899
90; 99.193; 90
3714.7Glavinović, Martin; Qi, Feng; Katsenis, Athanassios D.; Friščić, Tomislav; Lumb, Jean-Philip
Redox-promoted associative assembly of metal‒organic materials
Chem. Sci., 2016, 7, 707
1536879 CIFC47 H56 N2 O4 ZnP 1 21/c 110.404; 32.256; 13.672
90; 111.664; 90
4264.1Glavinović, Martin; Qi, Feng; Katsenis, Athanassios D.; Friščić, Tomislav; Lumb, Jean-Philip
Redox-promoted associative assembly of metal‒organic materials
Chem. Sci., 2016, 7, 707
1536880 CIFC76 H96 N2 O8 Zn2P 1 21/n 112.617; 18.443; 15.543
90; 102.81; 90
3526.8Glavinović, Martin; Qi, Feng; Katsenis, Athanassios D.; Friščić, Tomislav; Lumb, Jean-Philip
Redox-promoted associative assembly of metal‒organic materials
Chem. Sci., 2016, 7, 707
1536881 CIFC31 H36 N O2 Zn0.5P 1 21/n 17.6947; 13.1945; 27.271
90; 95.507; 90
2756Glavinović, Martin; Qi, Feng; Katsenis, Athanassios D.; Friščić, Tomislav; Lumb, Jean-Philip
Redox-promoted associative assembly of metal‒organic materials
Chem. Sci., 2016, 7, 707
1536882 CIFC127.8 H160.2 N3 O12 Zn3P -115.4724; 15.4781; 28.908
78.73; 88.358; 60.122
5867.8Glavinović, Martin; Qi, Feng; Katsenis, Athanassios D.; Friščić, Tomislav; Lumb, Jean-Philip
Redox-promoted associative assembly of metal‒organic materials
Chem. Sci., 2016, 7, 707
1538431 CIFC17 H8 N2 O3 SP 1 21/c 115.8828; 6.8328; 13.9502
90; 107.844; 90
1441.1Tseng, Huan-Wei; Shen, Jiun-Yi; Kuo, Ting-Yi; Tu, Ting-Syun; Chen, Yi-An; Demchenko, Alexander P.; Chou, Pi-Tai
Excited-state intramolecular proton-transfer reaction demonstrating anti-Kasha behavior
Chem. Sci., 2016, 7, 655
1540023 CIFC625 H509 B25 Cd12 F142 N145 O3 P7 Ru4P -130.518; 31.449; 54.722
81.113; 76.27; 68.114
47215Metherell, Alexander J.; Ward, Michael D.
Imposing control on self-assembly: rational design and synthesis of a mixed-metal, mixed-ligand coordination cage containing four types of component
Chem. Sci., 2016, 7, 910
1540182 CIFC28 H20 B2 Cu2 Mn4 O8P 1 21/c 112.657; 17.3227; 13.6878
90; 91.065; 90
3000.6Braunschweig, Holger; Ewing, William C.; Ghosh, Sundargopal; Kramer, Thomas; Mattock, James D.; Östreicher, Sebastian; Vargas, Alfredo; Werner, Christine
Trimetallaborides as starting points for the syntheses of large metal-rich molecular borides and clusters
Chem. Sci., 2016, 7, 109
1540183 CIFC28 H20 Au2 B2 Mn4 O8C 1 2/c 117.4662; 12.1607; 15.4013
90; 119.822; 90
2838.1Braunschweig, Holger; Ewing, William C.; Ghosh, Sundargopal; Kramer, Thomas; Mattock, James D.; Östreicher, Sebastian; Vargas, Alfredo; Werner, Christine
Trimetallaborides as starting points for the syntheses of large metal-rich molecular borides and clusters
Chem. Sci., 2016, 7, 109
1540184 CIFC50 H76 B Cu Mn2 O4 P2 PtP -111.174; 11.176; 19.8602
83.931; 83.831; 75.995
2384.3Braunschweig, Holger; Ewing, William C.; Ghosh, Sundargopal; Kramer, Thomas; Mattock, James D.; Östreicher, Sebastian; Vargas, Alfredo; Werner, Christine
Trimetallaborides as starting points for the syntheses of large metal-rich molecular borides and clusters
Chem. Sci., 2016, 7, 109
1540185 CIFC70 H83 B Cu Mn2 N2 O4 P PtP -112.516; 13.405; 19.099
100.262; 97.963; 95.107
3101.4Braunschweig, Holger; Ewing, William C.; Ghosh, Sundargopal; Kramer, Thomas; Mattock, James D.; Östreicher, Sebastian; Vargas, Alfredo; Werner, Christine
Trimetallaborides as starting points for the syntheses of large metal-rich molecular borides and clusters
Chem. Sci., 2016, 7, 109
1540186 CIFC138 H112 Cu2 N4 SC 1 c 120.1366; 18.5935; 28.856
90; 95.5214; 90
10753.8Zhai, Junjie; Filatov, Alexander S.; Hillhouse, Gregory L.; Hopkins, Michael D.
Synthesis, structure, and reactions of a copper‒sulfido cluster comprised of the parent Cu2S unit: {(NHC)Cu}2(μ-S)
Chem. Sci., 2016, 7, 589
1540187 CIFC70 H59 Cl2 Cu N2 SP 1 21/c 112.65; 18.177; 23.842
90; 91.587; 90
5480Zhai, Junjie; Filatov, Alexander S.; Hillhouse, Gregory L.; Hopkins, Michael D.
Synthesis, structure, and reactions of a copper‒sulfido cluster comprised of the parent Cu2S unit: {(NHC)Cu}2(μ-S)
Chem. Sci., 2016, 7, 589
1540188 CIFC27 H37 Cu N2 SP c c n12.6538; 10.6947; 19.3375
90; 90; 90
2616.9Zhai, Junjie; Filatov, Alexander S.; Hillhouse, Gregory L.; Hopkins, Michael D.
Synthesis, structure, and reactions of a copper‒sulfido cluster comprised of the parent Cu2S unit: {(NHC)Cu}2(μ-S)
Chem. Sci., 2016, 7, 589
1540189 CIFC15 H31 B2 N O4P -16.3072; 12.4643; 12.5184
101.141; 100.174; 103.802
911.73Weetman, Catherine; Anker, Mathew D.; Arrowsmith, Merle; Hill, Michael S.; Kociok-Köhn, Gabriele; Liptrot, David J.; Mahon, Mary F.
Magnesium-catalysed nitrile hydroboration
Chem. Sci., 2016, 7, 628
1540190 CIFC37 H49 Mg N3 OP 1 21/n 112.741; 12.948; 20.76
90; 92.575; 90
3421.33Weetman, Catherine; Anker, Mathew D.; Arrowsmith, Merle; Hill, Michael S.; Kociok-Köhn, Gabriele; Liptrot, David J.; Mahon, Mary F.
Magnesium-catalysed nitrile hydroboration
Chem. Sci., 2016, 7, 628

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