Crystallography Open Database

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1540453 CIFC17 H14 B N3 O2P c a 2119.788; 6.095; 12.5928
90; 90; 90
1518.8Luisier, N.; Scopelliti, R.; Severin, K.
Supramolecular gels based on boronate esters and imidazolyl donors.
Soft matter, 2016, 12, 588-593
1540454 CIFC20 H14 S2P -18.9174; 9.1478; 11.846
92.804; 110.458; 116.89
782.3Nell, Kara M.; Fontenot, Sean A.; Carter, Timothy G.; Warner, Marvin G.; Warner, Cynthia L.; Addleman, R. Shane; Johnson, Darren W.
Non-covalent functionalization of high-surface area nanomaterials: a new class of sorbent materials
Environ. Sci.: Nano, 2016, 3, 138
1540455 CIFC94 H100 Au2 Cl6 Fe4 N8C 1 2/c 127.57803; 11.91923; 27.111
90; 95.085; 90
8876.6Arambula, J. F.; McCall, R.; Sidoran, K. J.; Magda, D.; Mitchell, N. A.; Bielawski, C. W.; Lynch, V. M.; Sessler, J. L.; Arumugam, K.
Targeting Antioxidant Pathways with Ferrocenylated N-Heterocyclic Carbene Supported Gold(I) Complexes in A549 Lung Cancer Cells.
Chemical science (Royal Society of Chemistry : 2010), 2016, 7, 1245-1256
1540456 CIFC50 H48 Au Fe4 I N4P -112.3866; 12.62423; 15.23356
90.566; 98.3173; 114.321
2141.5Arambula, J. F.; McCall, R.; Sidoran, K. J.; Magda, D.; Mitchell, N. A.; Bielawski, C. W.; Lynch, V. M.; Sessler, J. L.; Arumugam, K.
Targeting Antioxidant Pathways with Ferrocenylated N-Heterocyclic Carbene Supported Gold(I) Complexes in A549 Lung Cancer Cells.
Chemical science (Royal Society of Chemistry : 2010), 2016, 7, 1245-1256
1540457 CIFC31 H56 Cl2 N10P 1 21/m 15.8762; 23.96; 12.4969
90; 91.956; 90
1758.5Zambon, A.; Mouesca, J.-M.; Gheorghiu, C.; Bayle, P. A.; Pécaut, J.; Claeys-Bruno, M.; Gambarelli, S.; Dubois, L.
s-Heptazine oligomers: promising structural models for graphitic carbon nitride
Chem. Sci., 2016, 7, 945
1540458 CIFC60 H91 N21 O4P 1 21/c 121.414; 11.9388; 25.308
90; 96.333; 90
6430.7Zambon, A.; Mouesca, J.-M.; Gheorghiu, C.; Bayle, P. A.; Pécaut, J.; Claeys-Bruno, M.; Gambarelli, S.; Dubois, L.
s-Heptazine oligomers: promising structural models for graphitic carbon nitride
Chem. Sci., 2016, 7, 945
1540459 CIFC23 H41 Cl Ni O3 P2P 1 21/c 114.485; 7.985; 23.646
90; 106.418; 90
2623.4Ramakrishnan, Srinivasan; Chakraborty, Sumit; Brennessel, William W.; Chidsey, Christopher E. D.; Jones, William D.
Rapid oxidative hydrogen evolution from a family of square-planar nickel hydride complexes
Chem. Sci., 2016, 7, 117
1540460 CIFC23 H41 Cl Ni O2 P2P 1 21/n 19.8433; 19.618; 13.982
90; 105.052; 90
2607.4Ramakrishnan, Srinivasan; Chakraborty, Sumit; Brennessel, William W.; Chidsey, Christopher E. D.; Jones, William D.
Rapid oxidative hydrogen evolution from a family of square-planar nickel hydride complexes
Chem. Sci., 2016, 7, 117
1540461 CIFC23 H42 Ni O3 P2P 1 21/n 19.756; 19.408; 14.026
90; 104.528; 90
2570.8Ramakrishnan, Srinivasan; Chakraborty, Sumit; Brennessel, William W.; Chidsey, Christopher E. D.; Jones, William D.
Rapid oxidative hydrogen evolution from a family of square-planar nickel hydride complexes
Chem. Sci., 2016, 7, 117
1540462 CIFC23 H42 Ni O2 P2P 1 21/n 19.528; 20.201; 13.434
90; 100.908; 90
2539Ramakrishnan, Srinivasan; Chakraborty, Sumit; Brennessel, William W.; Chidsey, Christopher E. D.; Jones, William D.
Rapid oxidative hydrogen evolution from a family of square-planar nickel hydride complexes
Chem. Sci., 2016, 7, 117
1540463 CIFC30 H56 Ni O2 P2P 1 21/n 115.131; 12.589; 17.529
90; 106.717; 90
3197.9Ramakrishnan, Srinivasan; Chakraborty, Sumit; Brennessel, William W.; Chidsey, Christopher E. D.; Jones, William D.
Rapid oxidative hydrogen evolution from a family of square-planar nickel hydride complexes
Chem. Sci., 2016, 7, 117
1540464 CIFC25 H44 B F4 N Ni O2 P2P 1 21/m 17.6473; 12.5571; 15.1719
90; 92.552; 90
1455.5Ramakrishnan, Srinivasan; Chakraborty, Sumit; Brennessel, William W.; Chidsey, Christopher E. D.; Jones, William D.
Rapid oxidative hydrogen evolution from a family of square-planar nickel hydride complexes
Chem. Sci., 2016, 7, 117
1540467 CIFC17 H11 N3 O6P 1 21/c 19.9877; 15.1541; 10.2131
90; 103.161; 90
1505.2Meazza, Marta; Light, Mark E.; Mazzanti, Andrea; Rios, Ramon
Synergistic catalysis: cis-cyclopropanation of benzoxazoles
Chem. Sci., 2016, 7, 984
1540485 CIFC29 H39 Cl O3 P2 PdP 21 21 2110.278; 15.524; 18.474
90; 90; 90
2947.6Mitsushige, Yusuke; Carrow, Brad P.; Ito, Shingo; Nozaki, Kyoko
Ligand-controlled insertion regioselectivity accelerates copolymerisation of ethylene with methyl acrylate by cationic bisphosphine monoxide‒palladium catalysts
Chem. Sci., 2016, 7, 737
1540486 CIFC25 H45 F6 O3 P3 PdP -18.338; 13.576; 14.319
81.992; 83.829; 75.466
1549.2Mitsushige, Yusuke; Carrow, Brad P.; Ito, Shingo; Nozaki, Kyoko
Ligand-controlled insertion regioselectivity accelerates copolymerisation of ethylene with methyl acrylate by cationic bisphosphine monoxide‒palladium catalysts
Chem. Sci., 2016, 7, 737
1540487 CIFC31 H51 Cl2 F6 N O3 P3 PdC 1 c 18.2128; 22.725; 20.504
90; 100.299; 90
3765.1Mitsushige, Yusuke; Carrow, Brad P.; Ito, Shingo; Nozaki, Kyoko
Ligand-controlled insertion regioselectivity accelerates copolymerisation of ethylene with methyl acrylate by cationic bisphosphine monoxide‒palladium catalysts
Chem. Sci., 2016, 7, 737
1540488 CIFC35 H47 Cl5 F6 O5 P3 PdP 1 21/c 111.521; 16.475; 22.564
90; 99.836; 90
4219.9Mitsushige, Yusuke; Carrow, Brad P.; Ito, Shingo; Nozaki, Kyoko
Ligand-controlled insertion regioselectivity accelerates copolymerisation of ethylene with methyl acrylate by cationic bisphosphine monoxide‒palladium catalysts
Chem. Sci., 2016, 7, 737
1540489 CIFC38 H44 F12 N O3 P3 PdP b c a14.361; 22.678; 25.532
90; 90; 90
8315Mitsushige, Yusuke; Carrow, Brad P.; Ito, Shingo; Nozaki, Kyoko
Ligand-controlled insertion regioselectivity accelerates copolymerisation of ethylene with methyl acrylate by cationic bisphosphine monoxide‒palladium catalysts
Chem. Sci., 2016, 7, 737
1540492 CIFC10 H26 Fe2 N2 O18P 1 21/n 18.2586; 15.8638; 9.4209
90; 113.19; 90
1134.5Sadakiyo, Masaaki; Yamada, Teppei; Kato, Kenichi; Takata, Masaki; Kitagawa, Hiroshi
A significant change in selective adsorption behaviour for ethanol by flexibility control through the type of central metals in a metal‒organic framework
Chem. Sci., 2016, 7, 1349
1540493 CIFC10 H26 Mg2 N2 O18P 1 21/n 18.292; 15.688; 9.38
90; 114.8; 90
1107.7Sadakiyo, Masaaki; Yamada, Teppei; Kato, Kenichi; Takata, Masaki; Kitagawa, Hiroshi
A significant change in selective adsorption behaviour for ethanol by flexibility control through the type of central metals in a metal‒organic framework
Chem. Sci., 2016, 7, 1349
1540494 CIFC35 H30P 1 21/n 17.3879; 15.852; 41.261
90; 90.675; 90
4831.9Xue, Jing Yang; Izumi, Tomoo; Yoshii, Asami; Ikemoto, Koki; Koretsune, Takashi; Akashi, Ryosuke; Arita, Ryotaro; Taka, Hideo; Kita, Hiroshi; Sato, Sota; Isobe, Hiroyuki
Aromatic hydrocarbon macrocycles for highly efficient organic light-emitting devices with single-layer architectures
Chem. Sci., 2016, 7, 896
1540495 CIFC44 H39 NR -3 :H18.861; 18.861; 7.446
90; 90; 120
2294Xue, Jing Yang; Izumi, Tomoo; Yoshii, Asami; Ikemoto, Koki; Koretsune, Takashi; Akashi, Ryosuke; Arita, Ryotaro; Taka, Hideo; Kita, Hiroshi; Sato, Sota; Isobe, Hiroyuki
Aromatic hydrocarbon macrocycles for highly efficient organic light-emitting devices with single-layer architectures
Chem. Sci., 2016, 7, 896
1540496 CIFC49 H42C 1 2/c 129.026; 7.501; 33.242
90; 104.96; 90
6992Xue, Jing Yang; Izumi, Tomoo; Yoshii, Asami; Ikemoto, Koki; Koretsune, Takashi; Akashi, Ryosuke; Arita, Ryotaro; Taka, Hideo; Kita, Hiroshi; Sato, Sota; Isobe, Hiroyuki
Aromatic hydrocarbon macrocycles for highly efficient organic light-emitting devices with single-layer architectures
Chem. Sci., 2016, 7, 896
1540497 CIFC62.9 H62.9 Cl2.71P b c a14.3269; 17.0916; 42.481
90; 90; 90
10402.3Xue, Jing Yang; Izumi, Tomoo; Yoshii, Asami; Ikemoto, Koki; Koretsune, Takashi; Akashi, Ryosuke; Arita, Ryotaro; Taka, Hideo; Kita, Hiroshi; Sato, Sota; Isobe, Hiroyuki
Aromatic hydrocarbon macrocycles for highly efficient organic light-emitting devices with single-layer architectures
Chem. Sci., 2016, 7, 896
1540498 CIFC63 H54P 1 21/n 122.263; 7.4477; 28.978
90; 109.502; 90
4529.1Xue, Jing Yang; Izumi, Tomoo; Yoshii, Asami; Ikemoto, Koki; Koretsune, Takashi; Akashi, Ryosuke; Arita, Ryotaro; Taka, Hideo; Kita, Hiroshi; Sato, Sota; Isobe, Hiroyuki
Aromatic hydrocarbon macrocycles for highly efficient organic light-emitting devices with single-layer architectures
Chem. Sci., 2016, 7, 896
1540499 CIFC39 H30P b c a16.2912; 15.2859; 43.96
90; 90; 90
10947.2Xue, Jing Yang; Izumi, Tomoo; Yoshii, Asami; Ikemoto, Koki; Koretsune, Takashi; Akashi, Ryosuke; Arita, Ryotaro; Taka, Hideo; Kita, Hiroshi; Sato, Sota; Isobe, Hiroyuki
Aromatic hydrocarbon macrocycles for highly efficient organic light-emitting devices with single-layer architectures
Chem. Sci., 2016, 7, 896
1540500 CIFC15 H14 N2 O3 SP 21 21 216.182; 8.842; 26.31
90; 90; 90
1438Kondoh, Azusa; Ota, Yusuke; Komuro, Takazumi; Egawa, Fuyuki; Kanomata, Kyohei; Terada, Masahiro
Chiral Brønsted acid-catalyzed enantioselective Friedel‒Crafts reaction of 2-methoxyfuran with aliphatic ketimines generated in situ
Chem. Sci., 2016, 7, 1057
1540515 CIFC47 H55 NP -114.501; 20.18; 22.027
62.892; 84.149; 77.27
5597Lee, Jongbok; Rajeeva, Bharath Bangalore; Yuan, Tianyu; Guo, Zi-Hao; Lin, Yen-Hao; Al-Hashimi, Mohammed; Zheng, Yuebing; Fang, Lei
Thermodynamic synthesis of solution processable ladder polymers
Chem. Sci., 2016, 7, 881
1540516 CIFC24 H18 B Cl3 F6 N2 O5P -110.3672; 15.451; 17.504
84.827; 78.441; 86.992
2734.1Ishihara, Kazuaki; Lu, Yanhui
Boronic acid‒DMAPO cooperative catalysis for dehydrative condensation between carboxylic acids and amines
Chem. Sci., 2016, 7, 1276
1540517 CIFC45 H26 Cl2 F N5P 1 21/c 111.74; 21.882; 28.231
90; 92.244; 90
7247Peng, Jiang; Guo, Xinyan; Jiang, Xinpeng; Zhao, Dahui; Ma, Yuguo
Developing efficient heavy-atom-free photosensitizers applicable to TTA upconversion in polymer films
Chem. Sci., 2016, 7, 1233
1540518 CIFC38 H35 N O SiP 21 21 219.568; 14.645; 21.564
90; 90; 90
3021.6Shintani, Ryo; Takano, Ryo; Nozaki, Kyoko
Rhodium-catalyzed asymmetric synthesis of silicon-stereogenic silicon-bridged arylpyridinones
Chem. Sci., 2016, 7, 1205
1540519 CIFC28 H36 S2P -16.7057; 9.395; 10.2135
75.517; 77.083; 71.249
582.7Eberhart, Andrew J.; Shrives, Harry; Zhang, Yuntong; Carrër, Amandine; Parry, Adam V. S.; Tate, Daniel J.; Turner, Michael L.; Procter, David J.
Sulfoxide-directed metal-free cross-couplings in the expedient synthesis of benzothiophene-based components of materials
Chem. Sci., 2016, 7, 1281
1540520 CIFC28 H36 S2P -16.1837; 9.106; 11.6714
67.24; 76.721; 79.135
586.18Eberhart, Andrew J.; Shrives, Harry; Zhang, Yuntong; Carrër, Amandine; Parry, Adam V. S.; Tate, Daniel J.; Turner, Michael L.; Procter, David J.
Sulfoxide-directed metal-free cross-couplings in the expedient synthesis of benzothiophene-based components of materials
Chem. Sci., 2016, 7, 1281
1540521 CIFC28 H32 O2 S2P -15.4552; 9.113; 24.9685
80.515; 88.025; 77.197
1193.85Eberhart, Andrew J.; Shrives, Harry; Zhang, Yuntong; Carrër, Amandine; Parry, Adam V. S.; Tate, Daniel J.; Turner, Michael L.; Procter, David J.
Sulfoxide-directed metal-free cross-couplings in the expedient synthesis of benzothiophene-based components of materials
Chem. Sci., 2016, 7, 1281
1540522 CIFC28 H32 O2 S2P 1 21/n 111.2121; 10.8647; 19.8947
90; 92.346; 90
2421.46Eberhart, Andrew J.; Shrives, Harry; Zhang, Yuntong; Carrër, Amandine; Parry, Adam V. S.; Tate, Daniel J.; Turner, Michael L.; Procter, David J.
Sulfoxide-directed metal-free cross-couplings in the expedient synthesis of benzothiophene-based components of materials
Chem. Sci., 2016, 7, 1281
1540523 CIFC26 H26 S2C 1 2/c 121.1876; 4.6865; 20.8975
90; 91.004; 90
2074.71Eberhart, Andrew J.; Shrives, Harry; Zhang, Yuntong; Carrër, Amandine; Parry, Adam V. S.; Tate, Daniel J.; Turner, Michael L.; Procter, David J.
Sulfoxide-directed metal-free cross-couplings in the expedient synthesis of benzothiophene-based components of materials
Chem. Sci., 2016, 7, 1281
1540530 CIFC45 H62 N2 O2 P2 Rh2 S2P 1 21/n 112.7487; 19.7725; 18.4361
90; 103.046; 90
4527.3Jongbloed, L. S.; de Bruin, B.; Reek, J. N. H.; Lutz, M.; van der Vlugt, J. I.
Reversible cyclometalation at RhIas a motif for metal‒ligand bifunctional bond activation and base-free formic acid dehydrogenation
Catal. Sci. Technol., 2016, 6, 1320
1540531 CIFC25 H29 Cl N O P PdP 1 21/n 116.151; 9.5824; 16.403
90; 111.38; 90
2363.9Peng, Jing; Chen, Chao; Xi, Chanjuan
β-Arylation of oxime ethers using diaryliodonium salts through activation of inert C(sp3)‒H bonds using a palladium catalyst
Chem. Sci., 2016, 7, 1383
1540532 CIFC47 H65 N O5C 1 2 135.188; 7.4837; 16.526
90; 98.87; 90
4299.9Peng, Jing; Chen, Chao; Xi, Chanjuan
β-Arylation of oxime ethers using diaryliodonium salts through activation of inert C(sp3)‒H bonds using a palladium catalyst
Chem. Sci., 2016, 7, 1383
1540533 CIFC16 H22 N4 O6 UP 1 21/c 110.4376; 5.7148; 15.9916
90; 102.543; 90
931.11Abney, C. W.; Mayes, R. T.; Piechowicz, M.; Lin, Z.; Bryantsev, V. S.; Veith, G. M.; Dai, S.; Lin, W.
XAFS investigation of polyamidoxime-bound uranyl contests the paradigm from small molecule studies
Energy Environ. Sci., 2016, 9, 448
1540538 CIFC150.25 H144 Cl4.5 Mn12 N24 O56P 1 21/c 134.19; 32.89; 44.013
90; 110.32; 90
46413Nguyen, Tu N.; Wernsdorfer, Wolfgang; Shiddiq, Muhandis; Abboud, Khalil A.; Hill, Stephen; Christou, George
Supramolecular aggregates of single-molecule magnets: exchange-biased quantum tunneling of magnetization in a rectangular [Mn3]4tetramer
Chem. Sci., 2016, 7, 1156
1540539 CIFC65 H86 Mn6 N10 O26C 1 2/c 116.0232; 41.093; 13.0506
90; 110.908; 90
8027.2Nguyen, Tu N.; Wernsdorfer, Wolfgang; Shiddiq, Muhandis; Abboud, Khalil A.; Hill, Stephen; Christou, George
Supramolecular aggregates of single-molecule magnets: exchange-biased quantum tunneling of magnetization in a rectangular [Mn3]4tetramer
Chem. Sci., 2016, 7, 1156
1540540 CIFC80 H98 Cl10 Mn6 N10 O32P -116.7797; 16.9615; 20.538
93.849; 105.068; 116.263
4948.4Nguyen, Tu N.; Wernsdorfer, Wolfgang; Shiddiq, Muhandis; Abboud, Khalil A.; Hill, Stephen; Christou, George
Supramolecular aggregates of single-molecule magnets: exchange-biased quantum tunneling of magnetization in a rectangular [Mn3]4tetramer
Chem. Sci., 2016, 7, 1156
1540541 CIFC206 H252 Cl44 Mn12 N24 O48C 1 2/c 142.112; 26.498; 30.5334
90; 127.707; 90
26956Nguyen, Tu N.; Wernsdorfer, Wolfgang; Shiddiq, Muhandis; Abboud, Khalil A.; Hill, Stephen; Christou, George
Supramolecular aggregates of single-molecule magnets: exchange-biased quantum tunneling of magnetization in a rectangular [Mn3]4tetramer
Chem. Sci., 2016, 7, 1156
1540542 CIFC58 H94 Au B F4 N2 O3P -112.4983; 12.6057; 18.1384
98.507; 92.517; 95.084
2810.4Jin, Liqun; Melaimi, Mohand; Kostenko, Arseni; Karni, Miriam; Apeloig, Yitzhak; Moore, Curtis E.; Rheingold, Arnold L.; Bertrand, Guy
Isolation of cationic and neutral (allenylidene)(carbene) and bis(allenylidene)gold complexes
Chem. Sci., 2016, 7, 150
1540543 CIFC60 H98 Au N2 O3.5C 1 2/c 120.0066; 16.2975; 20.6068
90; 119.023; 90
5875.3Jin, Liqun; Melaimi, Mohand; Kostenko, Arseni; Karni, Miriam; Apeloig, Yitzhak; Moore, Curtis E.; Rheingold, Arnold L.; Bertrand, Guy
Isolation of cationic and neutral (allenylidene)(carbene) and bis(allenylidene)gold complexes
Chem. Sci., 2016, 7, 150
1540544 CIFC50 H74 Au B Cl4 F4 N2P 1 21/c 115.393; 14.569; 24.605
90; 106.993; 90
5277Jin, Liqun; Melaimi, Mohand; Kostenko, Arseni; Karni, Miriam; Apeloig, Yitzhak; Moore, Curtis E.; Rheingold, Arnold L.; Bertrand, Guy
Isolation of cationic and neutral (allenylidene)(carbene) and bis(allenylidene)gold complexes
Chem. Sci., 2016, 7, 150
1540545 CIFC27 H43 B Cl Mg N6P 1 21 19.726; 17.928; 17.689
90; 90.136; 90
3084Rauch, Michael; Ruccolo, Serge; Mester, John Paul; Rong, Yi; Parkin, Gerard
Synthesis, structure and reactivity of a terminal magnesium fluoride compound, [TpBut,Me]MgF: hydrogen bonding, halogen bonding and C‒F bond formation
Chem. Sci., 2016, 7, 142
1540546 CIFC24 H40 B F Mg N6P 1 21/n 19.422; 30.397; 9.544
90; 98.992; 90
2699.8Rauch, Michael; Ruccolo, Serge; Mester, John Paul; Rong, Yi; Parkin, Gerard
Synthesis, structure and reactivity of a terminal magnesium fluoride compound, [TpBut,Me]MgF: hydrogen bonding, halogen bonding and C‒F bond formation
Chem. Sci., 2016, 7, 142
1540547 CIFC24 H40 B I Mg N6P 1 21/n 110.469; 16.987; 16.162
90; 91.359; 90
2873.4Rauch, Michael; Ruccolo, Serge; Mester, John Paul; Rong, Yi; Parkin, Gerard
Synthesis, structure and reactivity of a terminal magnesium fluoride compound, [TpBut,Me]MgF: hydrogen bonding, halogen bonding and C‒F bond formation
Chem. Sci., 2016, 7, 142

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