Crystallography Open Database

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1513098 CIFC54 H107 Cl2 N35 O40I 41/a35.5457; 35.5457; 29.5785
90; 90; 90		37372.3Ma, Wen-Juan; Chen, Jia-Mei; Jiang, Long; Yao, Jia; Lu, Tong-Bu
The Delivery of Triamterene by Cucurbit[7]uril: Synthesis, Structures and Pharmacokinetics Study.
Molecular pharmaceutics, 2013, 10, 4698-4705
1513100 CIFC54 H113 Cl2 N35 O43I 41/a40.8323; 40.8323; 23.3137
90; 90; 90		38870.4Ma, Wen-Juan; Chen, Jia-Mei; Jiang, Long; Yao, Jia; Lu, Tong-Bu
The Delivery of Triamterene by Cucurbit[7]uril: Synthesis, Structures and Pharmacokinetics Study.
Molecular pharmaceutics, 2013, 10, 4698-4705
1518213 CIFC28 H20 Au N S2I 41/a35.5669; 35.5669; 7.2973
90; 90; 90		9231.1Maity, Ayan; Sulicz, Amanda N.; Deligonul, Nihal; Zeller, Matthias; Hunter, Allen D.; Gray, Thomas G.
Suzuki‒Miyaura coupling of arylboronic acids to gold(iii)
Chem. Sci., 2015, 6, 981
1518453 CIFC32 H31 F3 N4 O6I 41/a28.1062; 28.1062; 14.709
90; 90; 90		11619.5Jiao, Wei-Hua; Chen, Guo-Dong; Gao, Hao; Li, Jing; Gu, Bin-Bin; Xu, Ting-Ting; Yu, Hao-Bing; Shi, Guo-Hua; Yang, Fan; Yao, Xin-Sheng; Lin, Hou-Wen
(±)-Quassidines I and J, Two Pairs of Cytotoxic Bis-β-carboline Alkaloid Enantiomers from Picrasma quassioides.
Journal of natural products, 2015, 78, 125-130
1520712 CIFC80 H52 N24 O20 S4 Zn4I 41/a16.4641; 16.4641; 53.397
90; 90; 90		14474.1Giri, Chandan; Topić, Filip; Cametti, Massimo; Rissanen, Kari
Mixed valence mono- and hetero-metallic grid catenanes
Chem. Sci., 2015, 6, 5712
1533373 CIFC28 H42 Au Cl3 N4 OI 41/a37.1846; 37.1846; 9.743
90; 90; 90		13471.6Ramsay, William J.; Foster, Jonathan A.; Moore, Katharine L.; Ronson, Tanya K.; Mirgalet, Raphaël J.; Jefferson, David A.; Nitschke, Jonathan R.
AuICl-bound N-heterocyclic carbene ligands form MII4(LAuCl)6integrally gilded cages
Chem. Sci., 2015, 6, 7326
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
1540715 CIFC44 H44 N4 O23 Sr2I 41/a28.4784; 28.4784; 13.6334
90; 90; 90		11057Garai, Bikash; Mallick, Arijit; Banerjee, Rahul
Photochromic metal‒organic frameworks for inkless and erasable printing
Chem. Sci., 2016, 7, 2195
1543328 CIFC40 H46 N2 S4I 41/a17.5664; 17.5664; 44.8654
90; 90; 90		13844.5Caffy, F.; Delbosc, N.; Chávez, P.; Lévêque, P.; Faure-Vincent, J.; Travers, J.-P.; Djurado, D.; Pécaut, J.; Grévin, B.; Lemaitre, N.; Leclerc, N.; Demadrille, R.
Synthesis, optoelectronic properties and photovoltaic performances of wide band-gap copolymers based on dibenzosilole and quinoxaline units, rivals to P3HT
Polym. Chem., 2016, 7, 4160
1543760 CIFC87 H101 Cl10 N5 Ni O SbI 41/a57.941; 57.941; 10.6631
90; 90; 90		35798Fukui, Norihito; Cha, Wonhee; Shimizu, Daiki; Oh, Juwon; Furukawa, Ko; Yorimitsu, Hideki; Kim, Dongho; Osuka, Atsuhiro
Highly planar diarylamine-fused porphyrins and their remarkably stable radical cations.
Chemical science, 2017, 8, 189-199
1544162 CIFC29 H34 N2 O6 SI 41/a29.2891; 29.2891; 18.1917
90; 90; 90		15605.8Kong, A.; Mancheno, D. E.; Boudet, N.; Delgado, R.; Andreansky, E. S.; Blakey, S. B.
Total synthesis of malagashanine: a chloroquine potentiating indole alkaloid with unusual stereochemistry.
Chemical science, 2017, 8, 697-700
1544461 CIFCe Li O8 W2I 41/a5.294; 5.294; 11.498
90; 90; 90		322.2Shimemura, T.; Sawaguchi, N.; Sasaki, M.
Synthesis and emission properties of scheelite-type LiCe(WO4)2
Journal of the Ceramic Society of Japan, 2016, 124, 938-942
1544511 CIFC16 H20 Cl2 Ir N2 O2I 41/a16.9129; 16.9129; 25.3688
90; 90; 90		7256.6Shopov, Dimitar Y.; Rudshteyn, Benjamin; Campos, Jesús; Vinyard, David J.; Batista, Victor S.; Brudvig, Gary W.; Crabtree, Robert H.
A full set of iridium(iv) pyridine-alkoxide stereoisomers: highly geometry-dependent redox properties.
Chemical science, 2017, 8, 1642-1652
1546291 CIFAl0.024 Na0.015 O4 Si1.978I 41/a13.7002; 13.7002; 19.4438
90; 90; 90		3649.51Momma, K.; Ikeda, T.; Nishikubo, K.; Takahashi, N.; Honma, C.; Takada, M.; Furukawa, Y.; Nagase, T.; Kudoh, Y.
New silica clathrate minerals that are isostructural with natural gas hydrates
Nature Communications, 2011, 2, 1-7
1546350 CIFC43 H3 F20 N4 Ni O2I 41/a15.3093; 15.3093; 15.8346
90; 90; 90		3711.23Wu, Zhuo-Yan; Wang, Teng; Meng, Yin-Shan; Rao, Yu; Gao, Song; Zheng, Jie; Wang, Bing-Wu; Zhang, Jun-Long
Enhancing the Reactivity of Nickel(II) in Hydrogen Evolution Reactions (HER) by β-Hydrogenation of Porphyrinoid Ligands
Chem. Sci., 2017
1546388 CIFC14 H6 B2 F3 K2 N7 OI 41/a25.5118; 25.5118; 12.1914
90; 90; 90		7934.8Landmann, Johannes; Hennig, Philipp T.; Ignat'ev, Nikolai; Finze, Maik
Borylation of Fluorinated Arenes with the Boron-centred Nucleophile B(CN)32− ‒ a Unique Entry to Aryltricyanoborates
Chem. Sci., 2017
1547691 CIFC41 O14 P4I 41/a24.905; 24.905; 7.5896
90; 90; 90		4707.5Tao Zheng; Zaixing Yang; Daxiang Gui; Zhiyong Liu; Xiangxiang Wang; Xing Dai; Shengtang Liu; Linjuan Zhang; Yang Gao; Lanhua Chen; Daopeng Sheng; Yanlong Wang; Juan Diwu; Jianqiang Wang; Ruhong Zhou; Zhifang Chai; Thomas E. Albrecht-Schmitt; Shuao Wanga
Overcoming the crystallization and designability issues in the ultrastable zirconium phosphonate framework system
Nature Communications, 2017, 8, 15369
1549090 CIFO4 Si ZrI 41/a4.734; 4.734; 10.51
90; 90; 90		235.537Kusaba, K.; Yagi, T.; Kikuchi, M.; Syono, Y.
Structural considerations on the mechanism of the shock-induced zircon-scheelite transition in ZrSiO4
Journal of Physics and Chemistry of Solids, 1986, 47, 675-679
1549091 CIFO4 Si ZrI 41/a4.776; 4.776; 10.62
90; 90; 90		242.244Smirnov, M.B.; Sukhomlinov, S.V.; Smirnov, S.
Vibrational specturm of reidite ZrSiO4 from first principles
Physical Review B, 2010, 82, 094307--
1550132 CIFC11 H16 OI 41/a22.7253; 22.7253; 7.5782
90; 90; 90		3913.68Condakes, Matthew; Rosen, Rachel; Harwood, Stephen; Maimone, Thomas
A Copper-Catalyzed Double Coupling Enables a 3-Step Synthesis of the Quassinoid Core Architecture
Chemical Science, 2019
1550845 CIF
HKL
Paper		C20 H34 N6 S2I 41/a16.8114; 16.8114; 17.8288
90; 90; 90		5038.8Gasque, Laura; Zermeño, Edgar; Bernès, Sylvain
2,8-Dimethyl-5,11-bis[3-(methylsulfanyl)propyl]-1<i>H</i>,7<i>H</i>-diimidazo[<i>c</i>,<i>h</i>][1,6]diazecine
IUCrData, 2019, 4, x190441
1551102 CIFC85 H126 N17 O17 PI 41/a35.9168; 35.9168; 32.8056
90; 90; 90		42320Fan, Xiaoxia; Zhang, Dan; Jiang, Shiyu; Wang, Heng; Lin, Lin-Ting; Zheng, Bo; Xu, Wen-Hua; Zhao, Yanxia; Hay, Benjamin P.; Chan, Yi-Tsu; Yang, Xiao-Juan; Li, Xiaopeng; Wu, Biao
Construction and interconversion of anion-coordination-based (‘aniono’) grids and double helicates modulated by counter-cations
Chemical Science, 2019
2000801 CIF
Paper		As Ca2 O12 W2 YI 41/a5.135; 5.135; 33.882
90; 90; 90		893.4Demartin, F.; Gramaccioli, C. M.; Pilati, T.
Structure of a new natural tungstate arsenate, [Ca~2~Y(AsO~4~)(WO~4~)~2~], structurally related to scheelite
Acta Crystallographica Section C, 1992, 48, 1357-1359
2000906 CIF
Paper		C20 H16 Br2 N2I 41/a14.696; 14.696; 15.853
90; 90; 90		3423.8Mori, Y.; Matsuyama, Y.; Yamada, S.; Maeda, K.
Structures of 2,2'-polymethylene-1,1'-biisoquinolinium dibromides
Acta Crystallographica Section C, 1992, 48, 894-897
2001359 CIF
Paper		C10 H10 S2I 41/a22.386; 22.386; 13.8834
90; 90; 90		6957.4Brett, W. A.; Rademacher, P.; Boese, R.
Structure of 1,3,6,8-tetrahydrodithieno[3,4-<i>a</i>:3',4'-<i>c</i>]benzene
Acta Crystallographica Section C, 1993, 49, 1566-1568
2001475 CIF
Paper		C30 H20 N6I 41/a27.699; 27.699; 6.169
90; 90; 90		4733.1Breu, J.; Range, K.-J.
Structure of 5,5',6,6'-tetraphenyl-3,3'-bi-1,2,4-triazine
Acta Crystallographica Section C, 1993, 49, 1541-1543
2001934 CIF
Paper		K O4 ReI 41/a5.68174; 5.68174; 12.7118
90; 90; 90		410.36Brown, R. J. C.; Powell, B. M.; Stuart, S. N.
Thermal effects in the structure of potassium perrhenate
Acta Crystallographica Section C, 1993, 49, 214-216
2001935 CIF
Paper		K O4 ReI 41/a5.66115; 5.66115; 12.611
90; 90; 90		404.165Brown, R. J. C.; Powell, B. M.; Stuart, S. N.
Thermal effects in the structure of potassium perrhenate
Acta Crystallographica Section C, 1993, 49, 214-216
2001936 CIF
Paper		K O4 ReI 41/a5.65029; 5.65029; 12.5556
90; 90; 90		400.847Brown, R. J. C.; Powell, B. M.; Stuart, S. N.
Thermal effects in the structure of potassium perrhenate
Acta Crystallographica Section C, 1993, 49, 214-216
2005834 CIF
Paper		C12 H21 Cd N6 O6.5I 41/a13.791; 13.791; 20.313
90; 90; 90		3863.4Chotalia, R.; Hambley, T. W.; Ridley, D. D.; Turner, P.
A Cadmium(II) Complex of Creatinine, [Cd(C~2~H~3~O~2~)~2~(C~4~H~7~N~3~O)~2~].0.5H~2~O
Acta Crystallographica Section C, 1996, 52, 3043-3045
2009460 CIF
Paper		C7 H26 B18 Co N O2I 41/a23.971; 23.971; 14.398
90; 90; 90		8273.2Císařová, I.; Malý, K.; Hummel, L.
Bridged bis(dicarbadodecaborane)cobalt(III)
Acta Crystallographica Section C, 1994, 50, 198-200
2009848 CIF
Paper		C28 H16 F12 SnI 41/a17.3167; 17.3167; 8.8439
90; 90; 90		2652Smith, F.E.; Khoo, L.E.; Hynes, R.C.; Zhang, Y.Z.; Eng, G.
Tetrakis[<i>m</i>-(trifluoromethyl)phenyl]tin(IV)
Acta Crystallographica Section C, 1994, 50, 1046-1049
2009895 CIF
Paper		Cl5 H18 Ir N4 O3 PtI 41/a15.655; 15.655; 23.554
90; 90; 90		5772.6Garner, E.; Bele, M.
Tetraammineplatinum(II) aquapentachloroiridate(III) dihydrate, [Pt(NH~3~)~4~][IrCl~5~(H~2~O)].2H~2~O
Acta Crystallographica Section C, 1994, 50, 994-996
2009950 CIF
Paper		C15 H13 N O4I 41/a19.531; 19.531; 14.131
90; 90; 90		5390.4Chandra Mohan, K.; Ravikumar, K.; Vittal, T. V. S. K.; Gido, C. K.
2-(3-Benzyloxy-4-nitrophenyl)oxirane, an intermediate in the synthesis of formoterol
Acta Crystallographica Section C, 1994, 50, 1294-1295
2019867 CIF
HKL
Paper		C28 H56 Mn12 N8 O60I 41/a15.7293; 15.7293; 27.901
90; 90; 90		6903Thuijs, Annaliese E.; Christou, George; Abboud, Khalil A.
[Mn~12~O~12~(O~2~CMe)~12~(NO~3~)~4~(H~2~O)~4~]: facile synthesis of a new type of Mn~12~ complex
Acta Crystallographica Section C, 2015, 71
2020778 CIF
HKL
Paper		C90 H68 Ca O29 Zn6I 41/a33.1506; 33.1506; 16.6829
90; 90; 90		18333.9Guo, Pei-Ying; Ma, De-Yun; Guo, Hai-Fu
A twofold interpenetrating three-dimensional heterometallic metal‒organic framework with pcu topology based on 2-methylbiphenyl-4,4'-dicarboxylic acid
Acta Crystallographica Section C, 2017, 73, 470-475
2020785 CIF
HKL		C13 H13 Cl2 N5 O2I 41/a19.513; 19.513; 17.613
90; 90; 90		6706Freire, Eleonora; Echeverría, Gustavo A.; Baggio, Ricardo
Lamotriginium crotonate and lamotriginium salicylate ethanol monosolvate: the role of solvent molecules in the packing organization
Acta Crystallographica Section C, 2017, 73, 563-568
2100785 CIF
Paper		C12 H8 O4I 41/a22.086; 22.086; 9.463
90; 90; 90		4616Fitzgerald, L. J.; Gallucci, J. C.; Gerkin, R. E.
1,2-Naphthalenedicarboxylic acid: structures of channel clathrates and an unsolvated crystalline phase
Acta Crystallographica Section B, 1992, 48, 290-297
2240411 CIF
HKL
Paper		C14 H10 Cr N3 O8I 41/a7.0305; 7.0305; 28.995
90; 90; 90		1433.2Moon, Dohyun; Choi, Jong-Ha
Crystal structure of ammonium bis(pyridine-2,6-dicarboxylato-κ^3^<i>O</i>,<i>N</i>,<i>O</i>')chromate(III) from synchrotron data
Acta Crystallographica Section E, 2015, 71, 210-212
2241108 CIF
HKL		C25 H32 N4 O8I 41/a14.4474; 14.4474; 12.2965
90; 90; 90		2566.62Matsumoto, Kouzou; Kawashita, Kazuaki; Kannami, Masaki; Oda, Masaji
Crystal structure of tetrakis(1-oxidopyridin-2-yl)methane methanol tetrasolvate
Acta Crystallographica Section E, 2015, 71, o754-o755
2241522 CIF
HKL		C20 H18 N4 O4I 41/a10.2295; 10.2295; 36.281
90; 90; 90		3796.5Alfonso, Montserrat; Stoeckli-Evans, Helen
Dimethyl and diethyl esters of 5,6-bis(pyridin-2-yl)pyrazine-2,3-dicarboxylic acid: a comparison
Acta Crystallographica Section E, 2016, 72, 233-237
2241749 CIF
HKL
Paper		C12 H22 Br4 Cd N4I 41/a14.691; 14.691; 20.075
90; 90; 90		4332.7Dordević, Tamara; Gerger, Sabrina; Karanović, Ljiljana
Crystal structure of the tetragonal polymorph of bis(1-ethyl-3-methylimidazolium) tetrabromidocadmate
Acta Crystallographica Section E, 2016, 72, 1013-1016
2242256 CIF
HKL
Paper		Na O4 TcI 41/a5.2945; 5.2945; 11.747
90; 90; 90		329.29German, Konstantin E.; Grigoriev, Mikhail S.; Garashchenko, Bogdan L.; Kopytin, Alexander V.; Tyupina, Ekaterina A.
Redetermination of the crystal structure of NaTcO~4~ at 100 and 296K based on single-crystal X-ray data
Acta Crystallographica Section E, 2017, 73, 1037-1040
2242338 CIF
HKL
Paper		C26 H14 Cl6 O5I 41/a41.432; 41.432; 7.7844
90; 90; 90		13362.8Wang, Lili; Filatov, Alexander S.; Engel, Gregory S.
Crystal structure of 4'-allyl-4,5,6,7,2',7'-hexachlorofluorescein allyl ester unknown solvate
Acta Crystallographica Section E, 2018, 74, 83-87
2242884 CIF
HKL		C19 H15 Cl6 N O4I 41/a29.625; 29.625; 10.2427
90; 90; 90		8989.4Manohar, R.; Harikrishna, M.; Etti, S. Harikrishna; Ramanathan, C.; Gunasekaran, K.
Crystal structure of 4,5,6,7,8,8-hexachloro-2-(3,4-dimethoxyphenethyl)-3a,4,7,7a-tetrahydro-1<i>H</i>-4,7-methanoisoindole-1,3(2<i>H</i>)-dione [+solvent]
Acta Crystallographica Section E, 2019, 75, 562-564
2242949 CIF
HKL
Paper		C16 H15 Cl N2 O3I 41/a15.314; 15.314; 25.736
90; 90; 90		6036Narasimhamurthy, Kereyagalahally H.; Chandra; Sagar, Belakavadi K.; Rangappa, Kanchugarakoppal S.; Yathirajan, Hemmige S.; Glidewell, Christopher
The crystal structure of (<i>RS</i>)-7-chloro-2-(2,5-dimethoxyphenyl)-2,3-dihydroquinazolin-4(1<i>H</i>)-one: two hydrogen bonds generate an elegant three-dimensional framework structure
Acta Crystallographica Section E, 2019, 75, 843-847
4033044 CIFC65 H41 N5I 41/a18.263; 18.263; 61.044
90; 90; 90		20360Huang, Fu; Wang, Guangxia; Ma, Lishuang; Wang, Ying; Chen, Xuebo; Che, Yanke; Jiang, Hua
Molecular Spur Gears Based on a Switchable Quinquepyridine Foldamer Acting as a Stator.
The Journal of organic chemistry, 2017, 82, 12106-12111
4062540 CIFC31 H40 O TiI 41/a31.5859; 31.5859; 10.8055
90; 90; 90		10780.3Fenwick, Andrew E.; Phomphrai, Khamphee; Thorn, Matthew G.; Vilardo, Jonathan S.; Trefun, Christine A.; Hanna, Brigitte; Fanwick, Phillip E.; Rothwell, Ian P.
Formation of Neutral and Cationic Methyl Derivatives of Titanium Containing Cyclopentadienyl and Aryloxide Ancillary Ligation
Organometallics, 2004, 23, 2146-2156
4081168 CIFC9 H18 Li NI 41/a17.806; 17.806; 12.312
90; 90; 90		3903.6Zhang, Shaoguang; Zhan, Ming; Zhang, Wen-Xiong; Xi, Zhenfeng
3-D Brick-Wall Polymeric Structure of TMEDA-Supported 1,4-Dilithio-1,3-Butadiene
Organometallics, 2013, 32, 4020
4085623 CIFC37 H28 Cl2 N5 P RuI 41/a32.3373; 32.3373; 15.1351
90; 90; 90		15826.8Li, Ke; Niu, Jun-Long; Yang, Ming-Ze; Li, Zhen; Wu, Li-Yuan; Hao, Xin-Qi; Song, Mao-Ping
New Type of 2,6-Bis(imidazo[1,2-a]pyridin-2-yl)pyridine-Based Ruthenium Complexes: Active Catalysts for Transfer Hydrogenation of Ketones
Organometallics, 2015, 34, 1170

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