Crystallography Open Database

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1540702 CIFC6 H18 Cl3 In O3 S3P -17.7728; 8.7954; 13.4794
81.826; 79.433; 64.156
813.27Uhl, A. R.; Katahara, J. K.; Hillhouse, H. W.
Molecular-ink route to 13.0% efficient low-bandgap CuIn(S,Se)2and 14.7% efficient Cu(In,Ga)(S,Se)2solar cells
Energy Environ. Sci., 2016, 9, 130
1540703 CIFC180 H150 Ag12 Au13 Cl8 P10C 1 2/c 147.6239; 16.6379; 36.1489
90; 127.438; 90
22742.9Liu, Lingli; Song, Yongbo; Chong, Hanbao; Yang, Sha; Xiang, Ji; Jin, Shan; Kang, Xi; Zhang, Jun; Yu, Haizhu; Zhu, Manzhou
Size-confined growth of atom-precise nanoclusters in metal-organic frameworks and their catalytic applications.
Nanoscale, 2016, 8, 1407-1412
1540704 CIFCa3 O5 SiC 1 m 112.235; 7.073; 9.298
90; 116.31; 90
721.279Mumme, W.G.
Crystal structure of tricalcium silicate from a Portland cement clinker and its application to quantitative XRD analysis
N. Jb. Miner. Mh, 1995, 4, 145-160
1540705 CIFCa3 O5 SiC 1 m 133.1078; 7.0355; 18.5211
90; 94.137; 90
4302.88de la Torre, A.G.; Bruque, S.; Campo, J.; Aranda, M.A.G.
The superstructure of C3S from synchrotron and neutron powder diffraction and its role in quantitative phase analyses
Cement and Concrete Research, 2002, 32, 1347-1356
1540706 CIFC7 H5 N O4P -14.9472; 7.4767; 10.3691
68.856; 86.708; 70.864
337.15Zhurov, Vladimir V.; Pinkerton, A. Alan
Inter- and Intramolecular Interactions in Crystalline 2-Nitrobenzoic Acid-An Experimental and Theoretical QTAIM Analysis.
The journal of physical chemistry. A, 2015, 119, 13092-13100
1540707 CIFC21 H16 F2 N4 O4P b c a24.4634; 6.1982; 25.443
90; 90; 90
3857.9Dang, Hester; Whittaker, Aaron M.; Lalic, Gojko
Catalytic activation of a single C–F bond in trifluoromethyl arenes
Chem. Sci., 2016, 7, 505
1540708 CIFC32 H38 Cs3 O6C 1 2/c 123.597; 14.073; 19.874
90; 93.283; 90
6588.9Zabula, Alexander V.; Spisak, Sarah N.; Filatov, Alexander S.; Rogachev, Andrey Yu.; Clérac, Rodolphe; Petrukhina, Marina A.
Supramolecular trap for a transient corannulene trianion
Chem. Sci., 2016, 7, 1954
1540709 CIFC9 H10 N18 O4P -16.6911; 10.822; 12.259
85.174; 76.655; 84.714
858.2Li, Xin; Liu, Xiangyu; Zhang, Sheng; Wu, Haipeng; Wang, Bozhou; Yang, Qi; Wei, Qing; Xie, Gang; Chen, Sanping; Gao, Shengli
A Low Sensitivity Energetic Salt Based on Furazan Derivative and Melamine: Synthesis, Structure, Density Functional Theory Calculation, and Physicochemical Property
Journal of Chemical & Engineering Data, 2016, 61, 207
1540710 CIFC26 H30 O9P 21 21 218.464; 15.4214; 19.4594
90; 90; 90
2539.97Wang, Wei-Guang; Li, Ao; Yan, Bing-Chao; Niu, Shu-Bin; Tang, Jian-Wei; Li, Xiao-Nian; Du, Xue; Challis, Gregory L.; Che, Yongsheng; Sun, Han-Dong; Pu, Jian-Xin
LC-MS-Guided Isolation of Penicilfuranone A: A New Antifibrotic Furancarboxylic Acid from the Plant Endophytic Fungus Penicillium sp. sh18.
Journal of natural products, 2016, 79, 149-155
1540711 CIFC75 H80 Cl4 N8 O7P -111.852; 17.309; 18.485
102.763; 90.722; 94.945
3682.7Meng, Xianfu; Xu, Yanxia; Liu, Jinliang; Sun, Lining; Shi, Liyi
A new fluorescent rhodamine B derivative as an “off–on” chemosensor for Cu2+with high selectivity and sensitivity
Anal. Methods, 2016, 8, 1044
1540712 CIFC57 H49 B2 F24 P2 RhP 1 21/c 112.721; 26.545; 18.27
90; 107.2; 90
5893Hooper, Thomas N.; Weller, Andrew; Beattie, Nicholas A.; Macgregor, Stuart Alan
Dehydrocoupling of Phosphine-Boranes Using the [RhCp*Me(PMe3)(CH2Cl2)][BArF4] Precatalyst: Stoichiometric and Catalytic Studies
Chem. Sci., 2015
1540713 CIFC57 H61 B2 F24 P2 RhP 1 21/n 113.155; 13.139; 35.677
90; 95.41; 90
6139Hooper, Thomas N.; Weller, Andrew; Beattie, Nicholas A.; Macgregor, Stuart Alan
Dehydrocoupling of Phosphine-Boranes Using the [RhCp*Me(PMe3)(CH2Cl2)][BArF4] Precatalyst: Stoichiometric and Catalytic Studies
Chem. Sci., 2015
1540714 CIFC53 H57 B2 F24 P2 RhP -112.494; 13.356; 18.152
102.66; 92.36; 90.85
2952Hooper, Thomas N.; Weller, Andrew; Beattie, Nicholas A.; Macgregor, Stuart Alan
Dehydrocoupling of Phosphine-Boranes Using the [RhCp*Me(PMe3)(CH2Cl2)][BArF4] Precatalyst: Stoichiometric and Catalytic Studies
Chem. Sci., 2015
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
1540716 CIFC17 H19 F6 N2 O P S2P -17.645; 11.246; 12.326
95.39; 105.282; 93.459
1013.7Li, Dandan; Tian, Xiaohe; Wang, Aidong; Guan, Lijuan; Zheng, Jun; Li, Fei; Li, Shengli; Zhou, Hongping; Wu, Jieying; Tian, Yupeng
Nucleic acid-selective light-up fluorescent biosensors for ratiometric two-photon imaging of the viscosity of live cells and tissues
Chem. Sci., 2016, 7, 2257
1540717 CIFC14 H11 N O3P -16.916; 8.3188; 10.4144
76.992; 76.986; 86.369
568.75Mallick, Suman; Chandra, Falguni; Koner, Apurba L.
A ratiometric fluorescent probe for detection of biogenic primary amines with nanomolar sensitivity.
The Analyst, 2016, 141, 827-831
1540718 CIFC35 H37 F3 N O7 P2 Rh SP 1 21/c 111.2087; 15.5479; 20.7874
90; 97.185; 90
3594.2Wang, Peng; Liu, Huan; Li, Yong-Qi; Zhao, Xiao-Li; Lu, Yong; Liu, Ye
Phosphonium-based aminophosphines as bifunctional ligands for sequential catalysis of one-pot hydroformylation‒acetalization of olefins
Catal. Sci. Technol., 2016, 6, 3854
1540719 CIFC61 H44 Cl3 N7 O11P 21 21 219.617; 16.2; 37.85
90; 90; 90
5897Akdeniz, Ali; Minami, Tsuyoshi; Watanabe, Sagiri; Yokoyama, Maki; Ema, Tadashi; Anzenbacher, Pavel
Determination of enantiomeric excess of carboxylates by fluorescent macrocyclic sensors
Chem. Sci., 2016, 7, 2016
1540720 CIFC27 H38 O4P 17.234; 10.321; 19.308
85.37; 79.85; 69.87
1332Cimmino, Alessio; Mathieu, Veronique; Masi, Marco; Baroncelli, Riccardo; Boari, Angela; Pescitelli, Gennaro; Ferderin, Marlène; Lisy, Romana; Evidente, Marco; Tuzi, Angela; Zonno, Maria Chiara; Kornienko, Alexander; Kiss, Robert; Evidente, Antonio
Higginsianins A and B, Two Diterpenoid α-Pyrones Produced by Colletotrichum higginsianum, with in Vitro Cytostatic Activity.
Journal of natural products, 2016, 79, 116-125
1540721 CIFC43 H40 F6 N3 P3 Ru SP b c a18.6608; 19.993; 21.8841
90; 90; 90
8164.6de Camargo, Mariana S.; da Silva, Monize M.; Correa, Rodrigo S.; Vieira, Sara D.; Castelli, Silvia; D'Anessa, Ilda; De Grandis, Rone; Varanda, Eliana; Deflon, Victor M.; Desideri, Alessandro; Batista, Alzir A.
Inhibition of human DNA topoisomerase IB by nonmutagenic ruthenium(ii)-based compounds with antitumoral activity.
Metallomics : integrated biometal science, 2016, 8, 179-192
1540722 CIFC42 H39 F6 N4 P3 Ru SP b c a18.3794; 19.6522; 21.8753
90; 90; 90
7901.3de Camargo, Mariana S.; da Silva, Monize M.; Correa, Rodrigo S.; Vieira, Sara D.; Castelli, Silvia; D'Anessa, Ilda; De Grandis, Rone; Varanda, Eliana; Deflon, Victor M.; Desideri, Alessandro; Batista, Alzir A.
Inhibition of human DNA topoisomerase IB by nonmutagenic ruthenium(ii)-based compounds with antitumoral activity.
Metallomics : integrated biometal science, 2016, 8, 179-192
1540723 CIFC31 H48 O4P 21 21 2111.738; 13.856; 17.106
90; 90; 90
2782.1Xu, Jing; Kang, Jing; Sun, Xiaocong; Cao, Xiangrong; Rena, Kasimu; Lee, Dongho; Ren, Quanhui; Li, Shen; Ohizumi, Yasushi; Guo, Yuanqiang
Di- and Triterpenoids from the Leaves of Casearia balansae and Neurite Outgrowth Promoting Effects of PC12 Cells.
Journal of natural products, 2016, 79, 170-179
1540724 CIFC15 H24 N4 O4P 1 21 19.43; 4.738; 18.556
90; 91.27; 90
828.9Beckmann, Sabrina; Welte, Cornelia; Li, Xiaomin; Oo, Yee M.; Kroeninger, Lena; Heo, Yooun; Zhang, Miaomiao; Ribeiro, Daniela; Lee, Matthew; Bhadbhade, Mohan; Marjo, Christopher E.; Seidel, Jan; Deppenmeier, Uwe; Manefield, Mike
Novel phenazine crystals enable direct electron transfer to methanogens in anaerobic digestion by redox potential modulation
Energy Environ. Sci., 2016, 9, 644
1540725 CIFC7.75 H3 Co1.5 N3.25 O3.25C 1 2/c 118.1246; 12.1526; 11.0558
90; 94.177; 90
2428.7Ren, Hai-Yun; Zhang, Xian-Ming
Enhanced Selective CO2Capture upon Incorporation of Dimethylformamide in the Cobalt Metal‒Organic Framework [Co3(OH)2(btca)2]
Energy & Fuels, 2016, 30, 526
1540726 CIFC19 H22 N2 OP 1 21 18.6391; 7.926; 11.5438
90; 98.41; 90
781.945Yap, Wai-Sum; Gan, Chew-Yan; Sim, Kae-Shin; Lim, Siew-Huah; Low, Yun-Yee; Kam, Toh-Seok
Aspidofractinine and Eburnane Alkaloids from a North Borneo Kopsia. Ring-Contracted, Additional Ring-Fused, and Paucidactine-Type Aspidofractinine Alkaloids from K. pauciflora.
Journal of natural products, 2016, 79, 230-239
1540727 CIFC19 H22 N2 O2P 1 21 114.2796; 7.9986; 15.778
90; 116.781; 90
1608.81Yap, Wai-Sum; Gan, Chew-Yan; Sim, Kae-Shin; Lim, Siew-Huah; Low, Yun-Yee; Kam, Toh-Seok
Aspidofractinine and Eburnane Alkaloids from a North Borneo Kopsia. Ring-Contracted, Additional Ring-Fused, and Paucidactine-Type Aspidofractinine Alkaloids from K. pauciflora.
Journal of natural products, 2016, 79, 230-239
1540728 CIFC23 H24 N2 O7P 1 21 19.9492; 8.2037; 13.0494
90; 109.845; 90
1001.84Yap, Wai-Sum; Gan, Chew-Yan; Sim, Kae-Shin; Lim, Siew-Huah; Low, Yun-Yee; Kam, Toh-Seok
Aspidofractinine and Eburnane Alkaloids from a North Borneo Kopsia. Ring-Contracted, Additional Ring-Fused, and Paucidactine-Type Aspidofractinine Alkaloids from K. pauciflora.
Journal of natural products, 2016, 79, 230-239
1540729 CIFC21 H26 N2 O4P 21 21 216.7581; 11.4548; 23.3157
90; 90; 90
1804.93Yap, Wai-Sum; Gan, Chew-Yan; Sim, Kae-Shin; Lim, Siew-Huah; Low, Yun-Yee; Kam, Toh-Seok
Aspidofractinine and Eburnane Alkaloids from a North Borneo Kopsia. Ring-Contracted, Additional Ring-Fused, and Paucidactine-Type Aspidofractinine Alkaloids from K. pauciflora.
Journal of natural products, 2016, 79, 230-239
1540730 CIFC25 H28 Cl2 N2 O3P 21 21 216.662; 9.811; 34.444
90; 90; 90
2251.3Yap, Wai-Sum; Gan, Chew-Yan; Sim, Kae-Shin; Lim, Siew-Huah; Low, Yun-Yee; Kam, Toh-Seok
Aspidofractinine and Eburnane Alkaloids from a North Borneo Kopsia. Ring-Contracted, Additional Ring-Fused, and Paucidactine-Type Aspidofractinine Alkaloids from K. pauciflora.
Journal of natural products, 2016, 79, 230-239
1540731 CIFC21 H28 N2 O2P 21 21 218.4666; 12.1895; 16.9938
90; 90; 90
1753.82Yap, Wai-Sum; Gan, Chew-Yan; Sim, Kae-Shin; Lim, Siew-Huah; Low, Yun-Yee; Kam, Toh-Seok
Aspidofractinine and Eburnane Alkaloids from a North Borneo Kopsia. Ring-Contracted, Additional Ring-Fused, and Paucidactine-Type Aspidofractinine Alkaloids from K. pauciflora.
Journal of natural products, 2016, 79, 230-239
1540732 CIFC30 H22 N2P -16.1843; 7.4512; 11.96
95.69; 95.67; 100.847
534.7Wu, Jia-Ying; Yu, Cheng-Han; Wen, Jung-Jung; Chang, Chiou-Ling; Leung, Man-Kit
Pyrrolo-[3,2-b]pyrroles for Photochromic Analysis of Halocarbons.
Analytical chemistry, 2016, 88, 1195-1201
1540733 CIFC61 H48 N4P 1 21/c 114.2789; 8.5519; 36.498
90; 90.697; 90
4456.5Wu, Jia-Ying; Yu, Cheng-Han; Wen, Jung-Jung; Chang, Chiou-Ling; Leung, Man-Kit
Pyrrolo-[3,2-b]pyrroles for Photochromic Analysis of Halocarbons.
Analytical chemistry, 2016, 88, 1195-1201
1540734 CIFC54 H40 N4P -110.5757; 13.339; 15.978
97.35; 106.509; 107.809
1999.7Wu, Jia-Ying; Yu, Cheng-Han; Wen, Jung-Jung; Chang, Chiou-Ling; Leung, Man-Kit
Pyrrolo-[3,2-b]pyrroles for Photochromic Analysis of Halocarbons.
Analytical chemistry, 2016, 88, 1195-1201
1540735 CIFC14 H12 N2 O4P n a 2110.2721; 12.99; 9.383
90; 90; 90
1252Piechowicz, Marek; Abney, Carter W.; Zhou, Xin; Thacker, Nathan C.; Li, Zhong; Lin, Wenbin
Design, Synthesis, and Characterization of a Bifunctional Chelator with Ultrahigh Capacity for Uranium Uptake from Seawater Simulant
Industrial & Engineering Chemistry Research, 2016, 55, 4170
1540736 CIFC14 H12 N2 O2P 1 21/n 18.5418; 6.32; 11.847
90; 107.98; 90
608.3Ma, Xiaofeng; Sun, Rui; Cheng, Jinghui; Liu, Jiaoyan; Gou, Fei; Xiang, Haifeng; Zhou, Xiangge
Fluorescence Aggregation-Caused Quenching versus Aggregation-Induced Emission: A Visual Teaching Technology for Undergraduate Chemistry Students
Journal of Chemical Education, 2016, 93, 345
1540737 CIFC10 H17 Br O4P 21 21 218.8043; 11.5507; 24.957
90; 90; 90
2538Shim, Su Yong; Kim, Jae Yeon; Nam, Miso; Hwang, Geum-Sook; Ryu, Do Hyun
Enantioselective Cyclopropanation with α-Alkyl-α-diazoesters Catalyzed by Chiral Oxazaborolidinium Ion: Total Synthesis of (+)-Hamavellone B.
Organic letters, 2016, 18, 160-163
1540738 CIFC33 H24 Br N3 OP 1 21/c 111.0816; 26.6736; 9.2178
90; 107.909; 90
2592.6Mazaheripour, Amir; Dibble, David J.; Umerani, Mehran J.; Park, Young S.; Lopez, Robert; Laidlaw, Dylan; Vargas, Eriberto; Ziller, Joseph W.; Gorodetsky, Alon A.
An Aza-Diels-Alder Approach to Crowded Benzoquinolines.
Organic letters, 2016, 18, 156-159
1540739 CIFC25 H28 Br NP -17.8355; 11.0538; 12.4164
101.799; 91.9711; 102.741
1023.2Mazaheripour, Amir; Dibble, David J.; Umerani, Mehran J.; Park, Young S.; Lopez, Robert; Laidlaw, Dylan; Vargas, Eriberto; Ziller, Joseph W.; Gorodetsky, Alon A.
An Aza-Diels-Alder Approach to Crowded Benzoquinolines.
Organic letters, 2016, 18, 156-159
1540740 CIFC32 H27 N2 O2 PP 1 21/c 114.031; 8.951; 20.9862
90; 106.794; 90
2523.3Hua, Hui-Liang; Zhang, Bo-Sheng; He, Yu-Tao; Qiu, Yi-Feng; Wu, Xin-Xing; Xu, Peng-Fei; Liang, Yong-Min
Silver-Catalyzed Oxidative Cyclization of Propargylamide-Substituted Indoles: Synthesis of Phosphorated Indoloazepinones Derivatives.
Organic letters, 2016, 18, 216-219
1540741 CIFC14 H10 N2P 1 21/c 16.163; 13.541; 12.998
90; 101.222; 90
1064Shu, Wen-Ming; Ma, Jun-Rui; Zheng, Kai-Lu; Wu, An-Xin
Multicomponent Coupling Cyclization Access to Cinnolines via in Situ Generated Diazene with Arynes, and α-Bromo Ketones.
Organic letters, 2016, 18, 196-199
1540742 CIFC24 H22 N2 O5P 1 21/c 18.322; 21.996; 11.667
90; 107.208; 90
2040Chen, Xun; Hu, Xinwei; Bai, Siyi; Deng, Yuanfu; Jiang, Huanfeng; Zeng, Wei
Rh(III)-Catalyzed [4 + 2] Annulation of Indoles with Diazo Compounds: Access to Pyrimido[1,6-a]indole-1(2H)-ones.
Organic letters, 2016, 18, 192-195
1540743 CIFC15 H20 N O5 PP 1 21/c 19.3895; 11.8119; 16.7592
90; 119.122; 90
1623.76Phatake, Ravindra S.; Patel, Pitambar; Ramana, Chepuri V.
Ir(III)-Catalyzed Synthesis of Isoquinoline N-Oxides from Aryloxime and α-Diazocarbonyl Compounds.
Organic letters, 2016, 18, 292-295
1540744 CIFC44 H46 Ag2 F12 Ir2 N2 O10P 1 21/c 113.0925; 11.3675; 17.0939
90; 90.408; 90
2544Phatake, Ravindra S.; Patel, Pitambar; Ramana, Chepuri V.
Ir(III)-Catalyzed Synthesis of Isoquinoline N-Oxides from Aryloxime and α-Diazocarbonyl Compounds.
Organic letters, 2016, 18, 292-295
1540745 CIFC15 H20 N O7 PP -17.016; 11.027; 11.187
107.843; 94.401; 92.67
819.2Phatake, Ravindra S.; Patel, Pitambar; Ramana, Chepuri V.
Ir(III)-Catalyzed Synthesis of Isoquinoline N-Oxides from Aryloxime and α-Diazocarbonyl Compounds.
Organic letters, 2016, 18, 292-295
1540746 CIFC19 H14 F2 N2 O3P 1 21/n 114.3558; 4.7227; 24.973
90; 105.882; 90
1628.5Padala, Anil K.; Kumar, Raju Ranjith; Athimoolam, S.; Ahmed, Qazi Naveed
Divergent Reactivity of Amino Acid Alkyl Ester Hydrochlorides with 2-Oxoaldehydes: Role of Selenium Dioxide To Promote Regioselective Synthesis of Imidazoles.
Organic letters, 2016, 18, 96-99
1540747 CIFC75.66 H95.66 B2 Cl10.97 F8 N8 Ni2P 1 21/c 115.0884; 31.4527; 18.2241
90; 104.352; 90
8378.7Wicht, Richard; Bahnmüller, Stefanie; Brandhorst, Kai; Schweyen, Peter; Bröring, Martin
Cationic nickel porphyrinoids with unexpected reactivity
Chem. Sci., 2016, 7, 583
1540748 CIFC42 H72 Fe K2 O15 S10P 1 n 19.666; 17.7362; 17.9259
90; 104.302; 90
2977.9Zadrozny, Joseph M.; Greer, Samuel M.; Hill, Stephen; Freedman, Danna E.
A flexible iron(ii) complex in which zero-field splitting is resistant to structural variation
Chem. Sci., 2016, 7, 416
1540749 CIFC56 H43 Fe N P2 S10P -19.5532; 16.9392; 19.2199
64.7735; 78.6184; 78.0782
2731.85Zadrozny, Joseph M.; Greer, Samuel M.; Hill, Stephen; Freedman, Danna E.
A flexible iron(ii) complex in which zero-field splitting is resistant to structural variation
Chem. Sci., 2016, 7, 416
1540750 CIFC38 H72 Fe N2 S10P 1 21/c 18.573; 32.0602; 17.6411
90; 98.509; 90
4795.3Zadrozny, Joseph M.; Greer, Samuel M.; Hill, Stephen; Freedman, Danna E.
A flexible iron(ii) complex in which zero-field splitting is resistant to structural variation
Chem. Sci., 2016, 7, 416
1540751 CIFGe SP n m a10.42; 3.64; 4.29
90; 90; 90
162.715Zachariasen, W.H.
The crystal lattice of germano sulphide, Ge S
Physical Review (1,1893-132,1963/141,1966-188,1969), 1932, 40, 917-922

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