Crystallography Open Database

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1547809 CIF
Paper
C13 H9 Cl2 N3 O2P c a 2115.441; 8.3179; 10.6014
90; 90; 90
1361.6Mittapalli, Sudhir; Perumalla, D. Sravanakumar; Nanubolu, Jagadeesh Babu; Nangia, Ashwini
Thermomechanical effect in molecular crystals: the role of halogen-bonding interactions
IUCrJ, 2017, 4, 812-823
1547899 CIFC16 H40 Al2 Cl10 Mg2 O8P c a 2126.523; 7.284; 19.1745
90; 90; 90
3704.4Salama, Michael; Shterenberg, Ivgeni; J.W. Shimon, Linda; Keinan-Adamsky, Keren; Afri, Michal; Gofer, Yosef; Aurbach, Doron
Structural Analysis of Magnesium Chloride Complexes in Dimethoxyethane Solutions in the Context of Mg Batteries Research
The Journal of Physical Chemistry C, 2017, 121, 24909
1547903 CIFC22 H15 O PP c a 2119.497; 7.603; 11.664
90; 90; 90
1729Rawe, Benjamin W.; Scott, Michael R.; Brown, Christopher M.; MacKenzie, Harvey K.; Gates, Derek P.
Poly(p-phenylenediethynylene phosphine)s and Related π-Conjugated Phosphine–Diyne Polymers: Synthesis, Characterization and Photophysical Properties
Macromolecules, 2017, 50, 8916
1548066 CIFC16 H39 Al2 Cl10 Mg2 O8P c a 2126.533; 7.3366; 19.239
90; 90; 90
3745.1Du, Aobing; Zhang, Zhonghua; Qu, Hongtao; Cui, Zili; Qiao, Lixin; Wang, Longlong; Chai, Jingchao; Lu, Tao; Dong, Shanmu; Dong, Tiantian; Xu, Huimin; Zhou, Xinhong; Cui, Guanglei
An efficient organic magnesium borate based electrolyte with non-nucleophilic characteristic for magnesium sulfur battery
Energy & Environmental Science, 2017
1548337 CIFC4 H3 N3 O4 ZnP c a 2114.268; 4.5707; 10.746
90; 90; 90
700.8Stephane Diring; Dan Ohtan Wang; Chiwon Kim; Mio Kondo; Yong Chen; Susumu Kitagawa; Ken-ichiro Kamei; Shuhei Furukawa
Localized cell stimulation by nitric oxide using a photoactive porous coordination polymer platform
Nature Communications, 2013, 4, 2684
1548488 CIFC14 H30 Cl4 N4 Ni O4P c a 2112.5175; 13.082; 13.0989
90; 90; 90
2145Craig, Gavin A.; Sarkar, Arup; Woodall, Christopher H.; Hay, Moya A.; Marriott, Katie E. R.; Kamenev, Konstantin V.; Moggach, Stephen A.; Brechin, Euan K.; Parsons, Simon; Rajaraman, Gopalan; Murrie, Mark
Probing the origin of the giant magnetic anisotropy in trigonal bipyramidal Ni(ii) under high pressure.
Chemical science, 2018, 9, 1551-1559
1548489 CIFC14 H30 Cl4 N4 Ni O4P c a 2111.9968; 12.5527; 12.8642
90; 90; 90
1937.2Craig, Gavin A.; Sarkar, Arup; Woodall, Christopher H.; Hay, Moya A.; Marriott, Katie E. R.; Kamenev, Konstantin V.; Moggach, Stephen A.; Brechin, Euan K.; Parsons, Simon; Rajaraman, Gopalan; Murrie, Mark
Probing the origin of the giant magnetic anisotropy in trigonal bipyramidal Ni(ii) under high pressure.
Chemical science, 2018, 9, 1551-1559
1548490 CIFC14 H30 Cl4 N4 Ni O4P c a 2111.9924; 12.5546; 12.8611
90; 90; 90
1936.4Craig, Gavin A.; Sarkar, Arup; Woodall, Christopher H.; Hay, Moya A.; Marriott, Katie E. R.; Kamenev, Konstantin V.; Moggach, Stephen A.; Brechin, Euan K.; Parsons, Simon; Rajaraman, Gopalan; Murrie, Mark
Probing the origin of the giant magnetic anisotropy in trigonal bipyramidal Ni(ii) under high pressure.
Chemical science, 2018, 9, 1551-1559
1548491 CIFC14 H30 Cl4 N4 Ni O4P c a 2112.3181; 12.8429; 13.038
90; 90; 90
2062.61Craig, Gavin A.; Sarkar, Arup; Woodall, Christopher H.; Hay, Moya A.; Marriott, Katie E. R.; Kamenev, Konstantin V.; Moggach, Stephen A.; Brechin, Euan K.; Parsons, Simon; Rajaraman, Gopalan; Murrie, Mark
Probing the origin of the giant magnetic anisotropy in trigonal bipyramidal Ni(ii) under high pressure.
Chemical science, 2018, 9, 1551-1559
1548492 CIFC14 H30 Cl4 N4 Ni O4P c a 2112.2089; 12.7469; 12.9686
90; 90; 90
2018.2Craig, Gavin A.; Sarkar, Arup; Woodall, Christopher H.; Hay, Moya A.; Marriott, Katie E. R.; Kamenev, Konstantin V.; Moggach, Stephen A.; Brechin, Euan K.; Parsons, Simon; Rajaraman, Gopalan; Murrie, Mark
Probing the origin of the giant magnetic anisotropy in trigonal bipyramidal Ni(ii) under high pressure.
Chemical science, 2018, 9, 1551-1559
1548647 CIFC H12 B11 LiP c a 219.6668; 9.4892; 9.7273
90; 90; 90
892.29Wan Si Tang; Atsushi Unemoto; Wei Zhou; Vitalie Stavila; Motoaki Matsuo; Hui Wu; Shin-ichi Orimo; Terrence J. Udovic
Unparalleled Lithium and Sodium Superionic Conduction in Solid Electrolytes with Large Monovalent Cage-like Anions
Energy & Environmental Science, 2015, 8, 3637-3645
1548648 CIFC H12 B11 NaP c a 219.7821; 9.6254; 10.0928
90; 90; 90
950.3Wan Si Tang; Atsushi Unemoto; Wei Zhou; Vitalie Stavila; Motoaki Matsuo; Hui Wu; Shin-ichi Orimo; Terrence J. Udovic
Unparalleled Lithium and Sodium Superionic Conduction in Solid Electrolytes with Large Monovalent Cage-like Anions
Energy & Environmental Science, 2015, 8, 3637-3645
1548752 CIFC34 H33 F4 Mg N3P c a 2124.8934; 13.45834; 18.5282
90; 90; 90
6207.39Bakewell, Clare; Ward, Bryan J.; White, Andrew J. P.; Crimmin, Mark R.
A combined experimental and computational study on the reaction of fluoroarenes with Mg-Mg, Mg-Zn, Mg-Al and Al-Zn bonds.
Chemical science, 2018, 9, 2348-2356
1549088 CIFC43 H54 B2P c a 2141.344; 14.272; 6.1349
90; 90; 90
3620Kaese, Thomas; Trageser, Timo; Budy, Hendrik; Bolte, Michael; Lerner, Hans-Wolfram; Wagner, Matthias
A redox-active diborane platform performs C(sp<sup>3</sup>)-H activation and nucleophilic substitution reactions.
Chemical science, 2018, 9, 3881-3891
1549239 CIFC20 H25 N O5 SP c a 2111.7592; 10.1198; 32.161
90; 90; 90
3827.2Maryasin, Boris; Kaldre, Dainis; Galaverna, Renan; Klose, Immo; Ruider, Stefan; Drescher, Martina; Kählig, Hanspeter; González, Leticia; Eberlin, Marcos N.; Jurberg, Igor D.; Maulide, Nuno
Unusual mechanisms in Claisen rearrangements: an ionic fragmentation leading to a <i>meta</i>-selective rearrangement.
Chemical science, 2018, 9, 4124-4131
1549368 CIFC62 H48 Co F N4 O4P c a 2121.495; 13.598; 16.434
90; 90; 90
4803.5Wang, Zikuan; Yao, Zhengmin; Lyu, Zeyu; Xiong, Qinsi; Wang, Bingwu; Fu, Xuefeng
Thermodynamic and reactivity studies of a tin corrole-cobalt porphyrin heterobimetallic complex.
Chemical science, 2018, 9, 4999-5007
1549373 CIFC22 H17 N O9P c a 217.0231; 17.534; 14.6817
90; 90; 90
1807.9Panter, Fabian; Krug, Daniel; Baumann, Sascha; Müller, Rolf
Self-resistance guided genome mining uncovers new topoisomerase inhibitors from myxobacteria.
Chemical science, 2018, 9, 4898-4908
1549524 CIFH6 N4 Ni O6P c a 2111.0628; 6.0454; 9.3526
90; 90; 90
625.49Breternitz, Joachim; Godula-Jopek, Agata; Gregory, Duncan H.
Ni(NH3)2(NO3)2 - A 3-D Network through Bridging Nitrate Units Isolated from the Thermal Decomposition of Nickel Hexammine Dinitrate
Inorganics, 2018, 6
1549675 CIF
HKL
Paper
C17 H13 N5 OP c a 2123.5234; 10.5928; 23.4895
90; 90; 90
5853.1El-Hiti, Gamal A.; Abdel-Wahab, Bakr F.; Mostafa, Mohamed S.; Khidre, Rizk E.; Hegazy, Amany S.; Kariuki, Benson M.
2-(5-Methyl-1-phenyl-1<i>H</i>-1,2,3-triazol-4-yl)-5-phenyl-1,3,4-oxadiazole
IUCrData, 2018, 3, x180966
1549687 CIFC26 H17 Br2 N3P c a 2125.043; 10.3564; 8.256
90; 90; 90
2141.2Umetani, Masataka; Tanaka, Takayuki; Osuka, Atsuhiro
Conjugated double helices via self-dimerization of α,α’-Dianilinotripyrrins
Chemical Science, 2018
1549948 CIFC10 H12 N2P c a 219.0006; 20.7778; 9.7487
90; 90; 90
1823.13Zuñiga, Fco. Javier; Cruz-Cabeza, Aurora J.; Aretxabaleta, Xabier M.; de la Pinta, Noelia; Breczewski, Tomasz; Quesada-Moreno, María Mar; Avilés-Moreno, Juan Ramón; López-González, Juan Jesús; Claramunt, Rosa M.; Elguero, Jose
Conformational aspects of polymorphs and phases of 2-propyl-1<i>H</i>-benzimidazole
IUCrJ, 2018, 5
1550153 CIFC49 H60 B2 Co F8 N5 Ni P2 S2P c a 2121.9622; 11.6996; 20.9046
90; 90; 90
5371.4Wang, Wenguang; Chu, Xiaoxiao; Jin, Jihao; Ming, Bangrong; Pang, Maofu; Yu, Xin; Tung, Chen-Ho
Bimetallic Nickel-Cobalt Hydride in H2 Activation and Catalytic Proton Reduction
Chemical Science, 2019
1550564 CIFC33 H59 Cu4 N3P c a 2111.2175; 15.925; 18.9824
90; 90; 90
3391Wheatley, Andrew; Peel, Andrew; Tezuka, Noriyuki; D'Rozario, James; Uchiyama, Masanobu
A new route to the efficient metalation of unfunctionalized aromatics
Chemical Science, 2019
1551172 CIFC24 H42 Cl5 F3 N4 O3 P2 SP c a 2111.51562; 10.67077; 29.25903
90; 90; 90
3595.37Weigand, Jan J.; Schwedtmann, Kai; Haberstroh, Jan; Roediger, Sven; Hennersdorf, Felix; Frontera, Antonio; Bauza, Antonio
Formation of an imidazoliumyl-substituted [(LC)4P4]4+ tetracation and transition metal mediated fragmentation and insertion reaction (LC = NHC)
Chemical Science, 2019
1551244 CIF
HKL
Paper
C13 H10 I N OP c a 217.0848; 26.422; 6.2664
90; 90; 90
1173Swetha, G.; Ida Malarselvi, R.; Ramachandra Raja, C.; Thiruvalluvar, A.; Priscilla, J.
(E)-4-Iodo-2-[(phenylimino)methyl]phenol
IUCrData, 2019, 4, x190788
1551395 CIFC14 H31 Cl N5 Ni O6P c a 2117.8908; 7.3739; 15.4074
90; 90; 90
2032.6Jaeheung Cho; Ritimukta Sarangi; Jamespandi Annaraj; Sung Yeon Kim; Minoru Kubo; Takashi Ogura; Edward I. Solomon; Wonwoo Nam
Geometric and electronic structure and reactivity of a mononuclear 'side-on' nickel(iii)-peroxo complex
Nature Chemistry, 2009, 1, 568-572
1551404 CIF
HKL
C31 H34 F6 N6 O9 S2 ZnP c a 2116.6985; 12.4092; 17.7201
90; 90; 90
3671.9Meghan B. Ward; Andreas Scheitler; Meng Yu; Laura Senft; Annika S. Zillmann; John D. Gorden; Dean D. Schwartz; Ivana Ivanovic-Burmazovic; Christian R. Goldsmith
Superoxide dismutase activity enabled by a redox-active ligand rather than metal
Nature Chemistry, 2018, 10, 1207-1212
1551605 CIFC66 H82 B2 N6 O6 ZnP c a 2130.231; 9.2503; 22.083
90; 90; 90
6175.4ITO, Misaki; MITSUHASHI, Ryoji; MIKURIYA, Masahiro; SAKIYAMA, Hiroshi
Crystal Structure of a Trigonally Compressed Hexakis-DMF Zinc(II) Complex
X-ray Structure Analysis Online, 2016, 32, 21
1551606 CIFC24 H27 B Ge O2P c a 2116.669; 9.933; 26.907
90; 90; 90
4455.1BOWES, Eric G.; VOGELS, Christopher M.; DECKEN, Andreas; WESTCOTT, Stephen A.
Synthesis and Molecular Structure of Ph<sub>3</sub>GeBO<sub>2</sub>C<sub>2</sub>Me<sub>4</sub>
X-ray Structure Analysis Online, 2016, 32, 35
1551670 CIFC88 H108 B3 Ce O8 S8P c a 2127.657; 23.834; 26.529
90; 90; 90
17487SAKIYAMA, Hiroshi; YUZAWA, Hidetaka; YOSHIOKA, Daisuke; MIKURIYA, Masahiro
Structural Feature of an Octakis-DMSO Cerium(III) Complex: Tetragonal Antiprismatic Coordination Geometry along the <i>c</i> Axis
X-ray Structure Analysis Online, 2014, 30, 19
1551724 CIFC66 H82 B2 N6 Ni O6P c a 2130.2714; 9.26438; 22.0462
90; 90; 90
6182.76YAMAGUCHI, Ryo; YAMASAKI, Mikio; SAKIYAMA, Hiroshi
Synthesis and Crystal Structure of a Hexa-DMF Nickel(II) Complex that Belongs to an S6 Point Group
X-ray Structure Analysis Online, 2011, 27, 71
1551969 CIFC6 H8 O4P c a 2111.166; 12.913; 8.653
90; 90; 90
1247.6Neil S. Keddie; Alexandra M. Z. Slawin; Tomas Lebl; Douglas Philp; David O Hagan
All-cis 1,2,3,4,5,6-hexafluorocyclohexane is a facially polarized cyclohexane
Nature Chemistry, 2015, 7, 483-488
1552143 CIF
HKL
Paper
C9 H6 O4 ZnP c a 219.6314; 4.8612; 17.269
90; 90; 90
808.54Jia, Jason; LaDuca, Robert L.
Poly[[μ~4~-4-(carboxylatomethyl)benzoato]zinc(II)]
IUCrData, 2019, 4, x191014
1552292 CIF
Paper
C13 H11 N OP c a 2123.354; 5.6449; 7.7373
90; 90; 90
1020Oburn, Shalisa M.; Sinnwell, Michael A.; Ericson, Devin P.; Reinheimer, Eric W.; Proserpio, Davide M.; Groeneman, Ryan H.; MacGillivray, Leonard
Diversifying molecular and topological space via a supramolecular solid-state synthesis: a purely organic mok net sustained by hydrogen bonds
IUCrJ, 2019, 6
1552320 CIFC32.5 H9.5 Cl1.5 F10 N3 O2 PtP c a 2112.2124; 14.5258; 32.7959
90; 90; 90
5817.8Yao, Yuhang; Hou, Chun-Liang; Yang, Zi-Shu; Ran, Guangliu; Kang, Lei; Li, Cuicui; Zhang, Wenkai; Zhang, Jing; Zhang, Jun-Long
Unusual Near Infrared (NIR) Fluorescent Palladium(II) Macrocyclic Complexes Containing M-C Bond with the Bioimaging Capability
Chemical Science, 2019
1552375 CIFC12 Al Cl3 F28 O3 SeP c a 2117.32; 14.8685; 10.2605
90; 90; 90
2642.3Weis, Philippe; Röhner, David C.; Prediger, Richard; Butschke, Burkhard; Scherer, Harald; Weber, Stefan; Krossing, Ingo
First Experimental Evidence for the Elusive Tetrahedral Cations [EP3]+ in the Condensed Phase
Chemical Science, 2019
1552416 CIFC29 H36 Cl F6 Ir O P2P c a 2117.83; 10.25; 16.89
90; 90; 90
3087Hu, Yuxuan; Zhang, Jing; Wang, Xiaoyan; Lu, Zhengyu; Zhang, Fangfang; Yang, Xiaofei; Ma, Zhihua; Yin, Jun; Xia, Haiping; Liu, Shenghua
One-pot syntheses of irida-polycyclic aromatic hydrocarbons
Chemical Science, 2019
1552838 CIFC63 H55 Cl N2 Pd S4P c a 2124.121; 9.6946; 25.198
90; 90; 90
5892.4Na, Yinna; Dai, Shengyu; Chen, Changle
Direct Synthesis of Polar-Functionalized Linear Low-Density Polyethylene (LLDPE) and Low-Density Polyethylene (LDPE)
Macromolecules, 2018, 51, 4040
1553075 CIFC9 H9 N7 OP c a 219.9162; 14.8123; 7.3118
90; 90; 90
1073.97Quinodoz, Pierre; Lo, Cheikh; Kletskii, Mikhail; Burov, Oleg; Marrot, Jérôme; Couty, François
Regio- and stereoselective synthesis of α-hydroxy-β-azido tetrazoles
Organic Chemistry Frontiers, 2015, 2, 492
1553432 CIFC23 H15 Cl3 N2 O2P c a 217.7032; 16.441; 14.9629
90; 90; 90
1895Zhang, Zeyuan; Dai, Zhen; Ma, Xinkun; Liu, Yihan; Ma, Xiaojun; Li, Wanli; Ma, Chen
Cu-catalyzed one-pot synthesis of fused oxazepinone derivatives via sp2 C–H and O–H cross-dehydrogenative coupling
Organic Chemistry Frontiers, 2016, 3, 799
1553502 CIFC22 H13 N SP c a 2116.3471; 11.2916; 8.0242
90; 90; 90
1481.15Zagranyarski, Yulian; Skabeev, Artem; Ma, Yingjie; Müllen, Klaus; Li, Chen
Facile synthesis of annulated heterocyclic benzo[kl]acridine derivatives via one-pot N–H/C–H coupling
Organic Chemistry Frontiers, 2016, 3, 1520
1553779 CIFC21 H16 N2 O3P c a 2111.0348; 21.2718; 7.2221
90; 90; 90
1695.2Tang, Hai-Tao; Zeng, Jia-Hao; Chen, Jun-Jia; Zhou, Yun-Bing; Li, Ren-Hao; Zhan, Zhuang-Ping
Synthesis of pyrazolo[5,1-a]isoquinolines through copper-catalyzed regioselective bicyclization of N-propargylic sulfonylhydrazones
Organic Chemistry Frontiers, 2017, 4, 1513
1553822 CIFC19 H15 N3 O4P c a 2116.2553; 8.3116; 24.8996
90; 90; 90
3364.12Krylov, Igor B.; Paveliev, Stanislav A.; Shelimov, Boris N.; Lokshin, Boris V.; Garbuzova, Irina A.; Tafeenko, Viktor A.; Chernyshev, Vladimir V.; Budnikov, Alexander S.; Nikishin, Gennady I.; Terent'ev, Alexander O.
Selective cross-dehydrogenative C–O coupling of N-hydroxy compounds with pyrazolones. Introduction of the diacetyliminoxyl radical into the practice of organic synthesis
Organic Chemistry Frontiers, 2017, 4, 1947
1554036 CIFC11 H5 N2 O5 aP c a 2132.1; 4.1188; 9.6966
90; 90; 90
1282.02Manin, Alex N.; Voronin, Alexander P.; Shishkina, Anastasia V.; Vener, Mikhail V.; Churakov, Andrei V.; Perlovich, German L.
Influence of Secondary Interactions on the Structure, Sublimation Thermodynamics, and Solubility of Salicylate:4-Hydroxybenzamide Cocrystals. Combined Experimental and Theoretical Study.
The journal of physical chemistry. B, 2015, 119, 10466-10477
1554245 CIFC29 H20 N2P c a 218.7745; 11.508; 20.298
90; 90; 90
2049.6Lei, Yunxiang; Dai, Wenbo; Liu, Zhiqi; Guo, Shuai; Cai, Zhengxu; Shi, Jianbing; Zheng, Xiaoyan; Zhi, Junge; Tong, Bin; Dong, Yuping
A novel strategy for realizing dual state fluorescence and low-temperature phosphorescence
Materials Chemistry Frontiers, 2019, 3, 284
1554246 CIFC29 H23 N OP c a 2145.21; 6.1483; 7.449
90; 90; 90
2070.6Lei, Yunxiang; Dai, Wenbo; Liu, Zhiqi; Guo, Shuai; Cai, Zhengxu; Shi, Jianbing; Zheng, Xiaoyan; Zhi, Junge; Tong, Bin; Dong, Yuping
A novel strategy for realizing dual state fluorescence and low-temperature phosphorescence
Materials Chemistry Frontiers, 2019, 3, 284
1554280 CIFC20 H14 N2 O2P c a 2116.9028; 16.5253; 9.9901
90; 90; 90
2790.5Yao, Wei; Sun, Mingtai; Zhang, Yuannian; Yang, Hui; Liang, Dong; Wu, Haixia; Ni, Runyan; Wong, Ming Wah; Huang, Dejian
Photo-induced C‒H bond activation of N,N′-dialkylethylenediamine upon aza-Michael addition to 1,8-pyrenedione: facile synthesis of fluorescent pyrene derivatives
Organic Chemistry Frontiers, 2018, 5, 1679
1554282 CIFC20 H16 N2 O2P c a 2117.23; 8.7235; 9.6499
90; 90; 90
1450.4Yao, Wei; Sun, Mingtai; Zhang, Yuannian; Yang, Hui; Liang, Dong; Wu, Haixia; Ni, Runyan; Wong, Ming Wah; Huang, Dejian
Photo-induced C–H bond activation of N,N′-dialkylethylenediamine upon aza-Michael addition to 1,8-pyrenedione: facile synthesis of fluorescent pyrene derivatives
Organic Chemistry Frontiers, 2018, 5, 1679
1554295 CIFC44 H44 Cl2 N2 O6 SP c a 2118.1688; 18.3501; 11.8464
90; 90; 90
3949.6Alajarin, Mateo; Bañon, Daniel; Egea, Adrian; Marín-Luna, Marta; Orenes, Raul-Angel; Vidal, Angel
Accessing polysubstituted oxazolidines, pyrrolidines and imidazolidines by regioselective [3 + 2] annulations of ketenimines with donor–acceptor oxiranes and aziridines
Organic Chemistry Frontiers, 2018, 5, 2020
1554532 CIFC19 H15 N O3P c a 2114.3845; 4.3448; 23.199
90; 90; 90
1449.9Wagh, Sachin Bhausaheb; Sharma, Pankaj; Patil, Manoj D.; Liu, Rai-Shung
Gold-catalyzed oxidative cycloalkenations of alkynes with quinoline N-oxides
Organic Chemistry Frontiers, 2019, 6, 226

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