Crystallography Open Database
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COD ID  |
Links | Formula |
Space group |
Cell parameters | Cell volume  |
Bibliography |
|---|---|---|---|---|---|---|
| 7054164 | CIF | C Fe N2 | P 63/m m c | 3.2689; 3.2689; 9.4008 90; 90; 120 | 86.996 | Herlitschke, M.; Tchougréeff, A. L.; Soudackov, A. V.; Klobes, B.; Stork, L.; Dronskowski, R.; Hermann, R. P. Magnetism and lattice dynamics of FeNCN compared to FeO New J. Chem., 2014, 38, 4670 |
| 7061268 | CIF | Cu H2 O5 S | P -1 | 5.0281; 5.1502; 7.5607 108.592; 108.382; 91.359 | 174.41 | Ibrahim, Mukaila A.; Boeré, René T. The copper sulfate hydration cycle. Crystal structures of CuSO4 (Chalcocyanite), CuSO4·H2O (Poitevinite), CuSO4·3H2O (Bonattite) and CuSO4·5H2O (Chalcanthite) at low temperature using non-spherical atomic scattering factors New Journal of Chemistry, 2022, 46, 5479-5488 |
| 1008258 | CIF | Co La O4 Sr | I 4/m m m | 3.796; 3.796; 12.447 90; 90; 90 | 179.4 | Demazeau, G; Courbin, P; le, Flem G; Pouchard, M; Hagenmueller, P; Soubeyroux, J L; Main, I G; Robins, G A Proprietes structurales et magnetiques de Sr La Co O~4~. Une discussion de la structure electronique du cobalt trivalent Nouveau Journal de Chimie, 1979, 3, 171-174 |
| 1008259 | CIF | Co La O4 Sr | I 4/m m m | 3.799; 3.799; 12.454 90; 90; 90 | 179.7 | Demazeau, G; Courbin, P; le, Flem G; Pouchard, M; Hagenmueller, P; Soubeyroux, J L; Main, I G; Robins, G A Proprietes structurales et magnetiques de Sr La Co O~4~. Une discussion de la structure electronique du cobalt trivalent Nouveau Journal de Chimie, 1979, 3, 171-174 |
| 1008260 | CIF | Co La O4 Sr | I 4/m m m | 3.806; 3.806; 12.5 90; 90; 90 | 181.1 | Demazeau, G; Courbin, P; le, Flem G; Pouchard, M; Hagenmueller, P; Soubeyroux, J L; Main, I G; Robins, G A Proprietes structurales et magnetiques de Sr La Co O~4~. Une discussion de la structure electronique du cobalt trivalent Nouveau Journal de Chimie, 1979, 3, 171-174 |
| 1008261 | CIF | Co La O4 Sr | I 4/m m m | 3.807; 3.807; 12.52 90; 90; 90 | 181.5 | Demazeau, G; Courbin, P; le, Flem G; Pouchard, M; Hagenmueller, P; Soubeyroux, J L; Main, I G; Robins, G A Proprietes structurales et magnetiques de Sr La Co O~4~. Une discussion de la structure electronique du cobalt trivalent Nouveau Journal de Chimie, 1979, 3, 171-174 |
| 1008262 | CIF | Co La O4 Sr | I 4/m m m | 3.811; 3.811; 12.554 90; 90; 90 | 182.3 | Demazeau, G; Courbin, P; le, Flem G; Pouchard, M; Hagenmueller, P; Soubeyroux, J L; Main, I G; Robins, G A Proprietes structurales et magnetiques de Sr La Co O~4~. Une discussion de la structure electronique du cobalt trivalent Nouveau Journal de Chimie, 1979, 3, 171-174 |
| 1008263 | CIF | Co La O4 Sr | I 4/m m m | 3.817; 3.817; 12.6 90; 90; 90 | 183.6 | Demazeau, G; Courbin, P; le, Flem G; Pouchard, M; Hagenmueller, P; Soubeyroux, J L; Main, I G; Robins, G A Proprietes structurales et magnetiques de Sr La Co O~4~. Une discussion de la structure electronique du cobalt trivalent Nouveau Journal de Chimie, 1979, 3, 171-174 |
| 1008264 | CIF | Co La O4 Sr | I 4/m m m | 3.824; 3.824; 12.659 90; 90; 90 | 185.1 | Demazeau, G; Courbin, P; le, Flem G; Pouchard, M; Hagenmueller, P; Soubeyroux, J L; Main, I G; Robins, G A Proprietes structurales et magnetiques de Sr La Co O~4~. Une discussion de la structure electronique du cobalt trivalent Nouveau Journal de Chimie, 1979, 3, 171-174 |
| 7058489 | CIF | Bi Na2 S4 Sb | F m -3 m | 5.7603; 5.7603; 5.7603 90; 90; 90 | 191.13 | Alahmari, Fatimah; Dey, Somnath; Emwas, Abdul-Hamid; Davaasuren, Bambar; Rothenberger, Alexander Ultra-low thermal conductivity in Na/Sb chalcobismuthates: synthesis, crystal structures, optical properties and 23Na NMR spectroscopy New Journal of Chemistry, 2019, 43, 10814 |
| 7052608 | CIF | C2 H2 Br Cu N | P -1 | 3.9006; 6.928; 7.7307 107.693; 99.426; 94.527 | 194.49 | Pospisil, Jiri; Jess, Inke; Näther, Christian; Necas, Marek; Taborsky, Petr Luminescence properties of “double-stranded staircase” copper(i) halide coordination polymers with N-containing ligands New Journal of Chemistry, 2011, 35, 861 |
| 7054719 | CIF | C4 H4 O2 | P 1 21 1 | 3.8248; 7.0987; 7.7801 90; 101.058; 90 | 207.32 | Saraswatula, Viswanadha G.; Bhattacharya, Suman; Saha, Binoy K. Can the thermal expansion be controlled by varying the hydrogen bond dimensionality in polymorphs? New J. Chem., 2015, 39, 3345 |
| 7054714 | CIF | C4 H4 O2 | P -1 | 5.0156; 6.9262; 7.0836 112.956; 97.227; 107.388 | 207.85 | Saraswatula, Viswanadha G.; Bhattacharya, Suman; Saha, Binoy K. Can the thermal expansion be controlled by varying the hydrogen bond dimensionality in polymorphs? New J. Chem., 2015, 39, 3345 |
| 7054720 | CIF | C4 H4 O2 | P 1 21 1 | 3.8518; 7.0956; 7.7924 90; 100.862; 90 | 209.16 | Saraswatula, Viswanadha G.; Bhattacharya, Suman; Saha, Binoy K. Can the thermal expansion be controlled by varying the hydrogen bond dimensionality in polymorphs? New J. Chem., 2015, 39, 3345 |
| 7062967 | CIF | B4 H16 Hf | P -4 3 m | 5.946; 5.946; 5.946 90; 90; 90 | 210.2 | Burkmann, Konrad; Habermann, Franziska; Schumann, Erik; Kraus, Jakob; Störr, Bianca; Schmidt, Horst; Brendler, Erica; Seidel, Jürgen; Bohmhammel, Klaus; Kortus, Jens; Mertens, Florian Structural and thermodynamic investigations of Zr(BH4)4 and Hf(BH4)4 between 280 K and their decomposition temperatures New Journal of Chemistry, 2024, 48, 2743-2754 |
| 7054715 | CIF | C4 H4 O2 | P -1 | 5.0359; 6.9758; 7.1152 112.963; 97.033; 107.706 | 210.8 | Saraswatula, Viswanadha G.; Bhattacharya, Suman; Saha, Binoy K. Can the thermal expansion be controlled by varying the hydrogen bond dimensionality in polymorphs? New J. Chem., 2015, 39, 3345 |
| 7062966 | CIF | B4 H16 Zr | P -4 3 m | 5.955; 5.955; 5.955 90; 90; 90 | 211.2 | Burkmann, Konrad; Habermann, Franziska; Schumann, Erik; Kraus, Jakob; Störr, Bianca; Schmidt, Horst; Brendler, Erica; Seidel, Jürgen; Bohmhammel, Klaus; Kortus, Jens; Mertens, Florian Structural and thermodynamic investigations of Zr(BH4)4 and Hf(BH4)4 between 280 K and their decomposition temperatures New Journal of Chemistry, 2024, 48, 2743-2754 |
| 7058490 | CIF | Bi Na2 Sb Se4 | F m -3 m | 5.9648; 5.9648; 5.9648 90; 90; 90 | 212.22 | Alahmari, Fatimah; Dey, Somnath; Emwas, Abdul-Hamid; Davaasuren, Bambar; Rothenberger, Alexander Ultra-low thermal conductivity in Na/Sb chalcobismuthates: synthesis, crystal structures, optical properties and 23Na NMR spectroscopy New Journal of Chemistry, 2019, 43, 10814 |
| 7054721 | CIF | C4 H4 O2 | P 1 21 1 | 3.8856; 7.1138; 7.8353 90; 100.93; 90 | 212.65 | Saraswatula, Viswanadha G.; Bhattacharya, Suman; Saha, Binoy K. Can the thermal expansion be controlled by varying the hydrogen bond dimensionality in polymorphs? New J. Chem., 2015, 39, 3345 |
| 7054716 | CIF | C4 H4 O2 | P -1 | 5.058; 7.0169; 7.1325 112.92; 96.962; 108.002 | 213.14 | Saraswatula, Viswanadha G.; Bhattacharya, Suman; Saha, Binoy K. Can the thermal expansion be controlled by varying the hydrogen bond dimensionality in polymorphs? New J. Chem., 2015, 39, 3345 |
| 7054722 | CIF | C4 H4 O2 | P 1 21 1 | 3.8912; 7.1141; 7.8453 90; 100.8; 90 | 213.33 | Saraswatula, Viswanadha G.; Bhattacharya, Suman; Saha, Binoy K. Can the thermal expansion be controlled by varying the hydrogen bond dimensionality in polymorphs? New J. Chem., 2015, 39, 3345 |
| 7054723 | CIF | C4 H4 O2 | P 1 21 1 | 3.9127; 7.1074; 7.8489 90; 100.422; 90 | 214.67 | Saraswatula, Viswanadha G.; Bhattacharya, Suman; Saha, Binoy K. Can the thermal expansion be controlled by varying the hydrogen bond dimensionality in polymorphs? New J. Chem., 2015, 39, 3345 |
| 7054717 | CIF | C4 H4 O2 | P -1 | 5.0673; 7.0638; 7.163 113.064; 96.689; 108.347 | 215.3 | Saraswatula, Viswanadha G.; Bhattacharya, Suman; Saha, Binoy K. Can the thermal expansion be controlled by varying the hydrogen bond dimensionality in polymorphs? New J. Chem., 2015, 39, 3345 |
| 7054718 | CIF | C4 H4 O2 | P 1 21 1 | 3.9158; 7.1104; 7.871 90; 100.59; 90 | 215.42 | Saraswatula, Viswanadha G.; Bhattacharya, Suman; Saha, Binoy K. Can the thermal expansion be controlled by varying the hydrogen bond dimensionality in polymorphs? New J. Chem., 2015, 39, 3345 |
| 7054724 | CIF | C4 H4 O2 | P 1 21 1 | 3.9417; 7.1096; 7.878 90; 100.25; 90 | 217.25 | Saraswatula, Viswanadha G.; Bhattacharya, Suman; Saha, Binoy K. Can the thermal expansion be controlled by varying the hydrogen bond dimensionality in polymorphs? New J. Chem., 2015, 39, 3345 |
| 7054634 | CIF | Dy0.5 Mn O3 Yb0.5 | P n m a | 5.8352; 7.3473; 5.2561 90; 90; 90 | 225.34 | Zhang, Yingnan; Liu, Fuyang; Zheng, Tong; Zhang, Ziqing; Liu, Wei; Zhao, Xudong; Liu, Xiaoyang Synthesis of perovskite-type manganites Yb1−xDyxMnO3(0.1 ≤ x ≤ 0.5) via solid-state reaction and high-pressure flux methods followed by structural characterization and magnetic property studies New J. Chem., 2015, 39, 2596 |
| 7051493 | CIF | C H6 N2 O2 S | P -1 | 5.427; 5.828; 7.649 91.97; 95.84; 107.41 | 229.1 | Structure and Vibrational Spectroscopy of Methanesulfonic Acid Hydrazide: an Experimental and Theoretical Study New Journal of Chemistry, 1999 |
| 7058714 | CIF | Co2 Li3 O6 Sb | C 1 2/m 1 | 5.24111; 9.0391; 5.18179 90; 110.049; 90 | 230.61 | Stratan, Mikhail I.; Shukaev, Igor L.; Vasilchikova, Tatyana M.; Vasiliev, Alexander N.; Korshunov, Artem N.; Kurbakov, Alexander I.; Nalbandyan, Vladimir B.; Zvereva, Elena A. Synthesis, structure and magnetic properties of honeycomb-layered Li3Co2SbO6 with new data on its sodium precursor, Na3Co2SbO6 New Journal of Chemistry, 2019, 43, 13545 |
| 7060604 | CIF | C4 H10 N10 O2 | P 1 | 3.7934; 7.4317; 8.7328 105.198; 100.874; 92.381 | 232.24 | Chen, Xiang; Guo, Zhaoqi; Zhang, Cong; Zhang, Jianguo; Ma, Haixia Boosting intermolecular interactions of fused cyclic explosives: the way to thermostable and insensitive energetic materials with high density New Journal of Chemistry, 2021, 45, 9358-9367 |
| 7057771 | CIF | Ba Cl Cu H3 O3 | P 1 21/m 1 | 4.1335; 6.674; 9.1613 90; 100.43; 90 | 248.56 | Wang, Ming-Qing; Huang, Ya-Xi; Pan, Yuanming; Mi, Jin-Xiao BaCu(OH)3Cl: a new one-dimensional Mott insulator with a CuO2 chessboard layer New Journal of Chemistry, 2018, 42, 18077 |
| 7058491 | CIF | Bi Na2 Sb Te4 | F m -3 m | 6.3315; 6.3315; 6.3315 90; 90; 90 | 253.82 | Alahmari, Fatimah; Dey, Somnath; Emwas, Abdul-Hamid; Davaasuren, Bambar; Rothenberger, Alexander Ultra-low thermal conductivity in Na/Sb chalcobismuthates: synthesis, crystal structures, optical properties and 23Na NMR spectroscopy New Journal of Chemistry, 2019, 43, 10814 |
| 7060620 | CIF | C4 H6 N4 | P 1 21 1 | 4.9091; 6.622; 8.103 90; 99.75; 90 | 259.61 | Braun, Vanessa; Wurzenberger, Maximilian H. H.; Weippert, Valentin; Stierstorfer, Jörg Tailoring the properties of 3d transition metal complexes with different N-cycloalkyl-substituted tetrazoles New Journal of Chemistry, 2021, 45, 11042-11050 |
| 7061627 | CIF | C32 Cl0.29 O24 | P m -3 m | 6.3959; 6.3959; 6.3959 90; 90; 90 | 261.64 | You, Xiuli; Rao, Wenjun; Han, Keke; Wang, Lingyu; Zhang, Mengxia; Wei, Zhenhong Two quasi-spherical molecules [1,4-diazabicyclo(3.2.2)nonane]X (X = ClO4, ReO4) exhibit switchable phase transition, dielectric and second-harmonic-generation properties New Journal of Chemistry, 2022, 46, 14404-14409 |
| 7050838 | CIF | C2 H5 O4 P Zn | P m n 21 | 5.6805; 9.8101; 4.7988 90; 90; 90 | 267.419 | Menaa, Bouzid; Kariuki, Benson M.; Shannon, Ian J. Preparation using metal oxide precursors and crystal structures of the copper and zinc vinylphosphonate materials M(O3PC2H3)·H2O (M = Cu, Zn)Electronic supplementary information (ESI) available: rotatable 3-D crystal structure diagrams in CHIME format. See http://www.rsc.org/suppdata/nj/b2/b200438k/ New Journal of Chemistry, 2002, 26, 906 |
| 7061269 | CIF | Cu O4 S | P n m a | 8.3958; 6.676; 4.827 90; 90; 90 | 270.56 | Ibrahim, Mukaila A.; Boeré, René T. The copper sulfate hydration cycle. Crystal structures of CuSO4 (Chalcocyanite), CuSO4·H2O (Poitevinite), CuSO4·3H2O (Bonattite) and CuSO4·5H2O (Chalcanthite) at low temperature using non-spherical atomic scattering factors New Journal of Chemistry, 2022, 46, 5479-5488 |
| 7050634 | CIF | C6 H4 F4 I2 N2 | P -1 | 6.2536; 6.4403; 7.5067 106.843; 107.535; 93.925 | 271.87 | Chu, Qianli; Wang, Zheming; Huang, Qichen; Yan, Chunhua; Zhu, Shizheng Fluorine-containing donor-acceptor complexes: crystallographic study of the interactions between electronegative atoms (N, O, S) and halogen atoms (I, Br) New Journal of Chemistry, 2003, 27, 1522 |
| 7062019 | CIF | Na Sc Se2 | R -3 m :H | 3.9191; 3.9191; 20.708 90; 90; 120 | 275.45 | Panigrahi, Gopabandhu; Yadav, Sweta; Jana, Subhendu; Ghosh, Arghya; Niranjan, Manish K.; Prakash, Jai Syntheses and characterization of two new layered ternary chalcogenides NaScQ2 (Q = Se and Te) New Journal of Chemistry, 2022, 46, 22076-22087 |
| 7061628 | CIF | C14 O4 Re | P -4 2 m | 6.8907; 6.8907; 5.8523 90; 90; 90 | 277.88 | You, Xiuli; Rao, Wenjun; Han, Keke; Wang, Lingyu; Zhang, Mengxia; Wei, Zhenhong Two quasi-spherical molecules [1,4-diazabicyclo(3.2.2)nonane]X (X = ClO4, ReO4) exhibit switchable phase transition, dielectric and second-harmonic-generation properties New Journal of Chemistry, 2022, 46, 14404-14409 |
| 7052848 | CIF | C7 H6 N2 | P 1 21 1 | 7.4285; 5.748; 7.6305 90; 118.462; 90 | 286.43 | González, J. J. L.; Ureña, F. P.; Moreno, J. R. A.; Mata, I.; Molins, E.; Claramunt, R. M.; López, C.; Alkorta, I.; Elguero, J. The chiral structure of 1H-indazoles in the solid state: a crystallographic, vibrational circular dichroism and computational study New Journal of Chemistry, 2012, 36, 749 |
| 7051298 | CIF | C6 H8 N2 | P 1 21/n 1 | 5.7021; 5.048; 10.664 90; 104.549; 90 | 297.12 | New Journal of Chemistry, 2000 |
| 7060341 | CIF | C4 H10 N12 O6 | P -1 | 6.672; 6.9096; 6.992 73.521; 89.005; 75.832 | 299.22 | Zhu, Jiaping; Xu, Jielai; Yao, Chaojian; Zhan, Tong; Liu, Weibing; Tan, Hua A new 3D Ag(i)-based high-energy metal organic frameworks (HE-MOFs): synthesis, crystal structure and explosive performance New Journal of Chemistry, 2021, 45, 3552-3558 |
| 7058776 | CIF | C3 H6 F2 N2 O3 | P -1 | 5.5333; 6.1726; 9.2437 91.249; 106.658; 92.337 | 302.03 | Chen, Jifeng; Yu, Yi; Zhang, Shujuan; Li, Yuchuan; Pang, Siping Energetic materials with fluorinated four-membered heterocyclic ring: 3,3′-difluoroazetidine (DFAZ) salts New Journal of Chemistry, 2019, 43, 15115 |
| 7057578 | CIF | C14 H10 O10 | P -1 | 4.60137; 7.6252; 9.3955 101.958; 96.9215; 103.461 | 308.669 | Tokutomi, Hisashi; Wu, JianYun; Takeda, Takashi; Hoshino, Norihisa; Akutagawa, Tomoyuki Phase transition and molecular assembly structure of ellagic acid ester derivatives New Journal of Chemistry, 2018, 42, 14700 |
| 7061653 | CIF | C4 H4 N4 O4 | P -1 | 5.0887; 7.8054; 7.906 89.639; 80.847; 89.131 | 309.98 | Zhang, Qi; He, Chunlin; Pang, Siping Synthesis of heterocyclic (triazole, furoxan, furazan) fused pyridazine di-N-oxides via hypervalent iodine oxidation New Journal of Chemistry, 2022, 46, 14324-14327 |
| 7056611 | CIF | C6 H4 F2 N4 O12 | P -1 | 6.1749; 6.3972; 9.0143 78.006; 80.204; 63.912 | 311.56 | Ma, Jinchao; Yang, Hongwei; Cheng, Guangbin Study on the synthesis of 2-fluoro-2,2-dinitroethyl esters as potential melt cast matrix in explosive charges New J. Chem., 2017 |
| 7053549 | CIF | C14 H15 N O5 | P 1 | 5.3583; 5.8497; 10.4352 88.144; 75.461; 82.331 | 313.78 | Leong, Wei Lee; Vittal, Jagadese J. Alkali metal ion directed self-assembled Ni(ii) molecular clusters New Journal of Chemistry, 2010, 34, 2145 |
| 7051495 | CIF | C5 H5 Cl2 N | P 1 21/m 1 | 4.5137; 7.925; 8.898 90; 99.173; 90 | 314.24 | Freytag, Matthias; Jones, Peter G.; Ahrens, Birte; Fischer, Axel Hydrogen bonding and halogen...halogen contacts in 4-halopyridinium halides New Journal of Chemistry, 1999 |
| 7052662 | CIF | C8 H22 N4 O4 | P -1 | 5.1642; 7.4945; 8.4337 94.823; 96.022; 101.486 | 316.26 | Martí-Rujas, Javier; Kariuki, Benson M.; Hughes, Colan E.; Morte-Ródenas, Anabel; Guo, Fang; Glavcheva-Laleva, Zornitza; Taştemür, Kemal; Ooi, Li-ling; Yeo, Lily; Harris, Kenneth D. M. Structural diversity, but no polymorphism, in a homologous family of co-crystals of urea and α,ω-dihydroxyalkanes New Journal of Chemistry, 2011, 35, 1515 |
| 7052009 | CIF | C6 H8 N2 O2 | P -1 | 3.9193; 5.754; 14.366 100.027; 96.109; 92.374 | 316.6 | Barnett, Sarah A.; Hulme, Ashley T.; Issa, Nizar; Lewis, Thomas C.; Price, Louise S.; Tocher, Derek A.; Price, Sarah L. The observed and energetically feasible crystal structures of 5-substituted uracils New Journal of Chemistry, 2008, 32, 1761 |
| 7052257 | CIF | C7 H5 Cl O2 | P -1 | 14.21; 6.072; 3.747 87.68; 100.32; 93 | 317.48 | Wilson, Chick C.; Xu, Xuelian; Florence, Alastair J.; Shankland, Norman Temperature dependence of proton transfer in 4-chlorobenzoic acid New Journal of Chemistry, 2006, 30, 979 |
| 7056343 | CIF | C3 H4 Li N7 O | P -1 | 3.4344; 9.898; 10.611 115.93; 92.17; 98.473 | 318.72 | Safin, Damir A.; Railliet, Antoine P.; Robeyns, Koen; Mitoraj, Mariusz P.; Kubisiak, Piotr; Sagan, Filip; Garcia, Yann Complexes and salts of the nitrogen-rich triazole‒tetrazole hybrid ligand with alkali and alkaline earth metal cations: experimental and theoretical findings New J. Chem., 2017 |
| 7052258 | CIF | C7 H5 Cl O2 | P -1 | 14.22; 6.087; 3.766 87.91; 100.22; 92.97 | 320.25 | Wilson, Chick C.; Xu, Xuelian; Florence, Alastair J.; Shankland, Norman Temperature dependence of proton transfer in 4-chlorobenzoic acid New Journal of Chemistry, 2006, 30, 979 |
| 7059681 | CIF | C4 H6 Ni O6 | P 1 21/n 1 | 5.1225; 7.518; 8.6621 90; 105.242; 90 | 321.85 | Nakane, Tomohiro; Aoyagi, Shinobu; Fujita, Wataru Magnetic and thermal studies of a coordination polymer: bis(glycolato)nickel(ii) New Journal of Chemistry, 2020, 44, 10519-10524 |
| 7052259 | CIF | C7 H5 Cl O2 | P -1 | 14.209; 6.12; 3.794 88.31; 100.19; 93.03 | 324.2 | Wilson, Chick C.; Xu, Xuelian; Florence, Alastair J.; Shankland, Norman Temperature dependence of proton transfer in 4-chlorobenzoic acid New Journal of Chemistry, 2006, 30, 979 |
| 7057774 | CIF | C12 H12 Cu N2 O6 | P -1 | 5.114; 7.55; 9.106 75.934; 85.21; 72.06 | 324.5 | Cargnelutti, Roberta; Delgado, Cássia P.; Cervo, Rodrigo; Tirloni, Bárbara; Burrow, Robert A.; Lang, Ernesto S. Synthesis and structural chemistry of CoII, CuII, CuI and PdII complexes containing a flexible monoselenoether ligand New Journal of Chemistry, 2018, 42, 17185 |
| 7050552 | CIF | C4 H10 N4 O2 | P 1 21/n 1 | 4.8552; 5.1714; 13.2126 90; 100.205; 90 | 326.5 | Eric A. Bruton; Lee Brammer; F. Christopher Pigge; Christer B. Aakeröy; Destin S. Leinen Hydrogen bond patterns in aromatic and aliphatic dioximes New J. Chem., 2003, 27, 1084-1094 |
| 7052256 | CIF | C7 H5 Cl O2 | P -1 | 14.368; 6.132; 3.778 87.46; 100.5; 92.94 | 326.6 | Wilson, Chick C.; Xu, Xuelian; Florence, Alastair J.; Shankland, Norman Temperature dependence of proton transfer in 4-chlorobenzoic acid New Journal of Chemistry, 2006, 30, 979 |
| 7059680 | CIF | C4 H6 Ni O6 | P 1 21/n 1 | 5.1389; 7.65; 8.618 90; 105.413; 90 | 326.61 | Nakane, Tomohiro; Aoyagi, Shinobu; Fujita, Wataru Magnetic and thermal studies of a coordination polymer: bis(glycolato)nickel(ii) New Journal of Chemistry, 2020, 44, 10519-10524 |
| 7052260 | CIF | C7 H5 Cl O2 | P -1 | 14.272; 6.141; 3.813 88.53; 100.11; 93.18 | 328.4 | Wilson, Chick C.; Xu, Xuelian; Florence, Alastair J.; Shankland, Norman Temperature dependence of proton transfer in 4-chlorobenzoic acid New Journal of Chemistry, 2006, 30, 979 |
| 7062826 | CIF | C15 H20 O4 | P 1 | 7.0181; 7.1477; 7.1912 73.654; 72.829; 83.609 | 330.57 | Zhao, Peng; Xin, Ben-Song; He, Feng-Ming; Ye, Li; Ma, Zhen-Tao; Hao, Jin-Le; Shi, Rui; He, Xia-Hong; Yao, Guo-Dong; Lin, Bin; Huang, Xiao-Xiao; Song, Shao-Jiang Nine undescribed sesquiterpenoids from the aerial parts of Daphne penicillata: cyclooxygenase-2 inhibition, molecular docking, and molecular dynamics studies New Journal of Chemistry, 2023, 47, 20890-20899 |
| 7060272 | CIF | C3 H6 N4 O4 | P 1 21/m 1 | 5.7481; 5.842; 9.9504 90; 91.39; 90 | 334.04 | Gettings, Matthew L.; Byrd, Edward F. C.; Zeller, Matthias; Piercey, Davin Methyl sydnone imine and its energetic salts New Journal of Chemistry, 2021, 45, 2228-2236 |
| 7058330 | CIF | C16 H8 F4 O2 | P -1 | 6.6927; 7.6784; 7.7214 106.506; 105.114; 107.889 | 334.68 | Sharada, Durgam; Saha, Arijit; Saha, Binoy K. Charge transfer complexes as colour changing and disappearing‒reappearing colour materials New Journal of Chemistry, 2019, 43, 7562 |
| 7059362 | CIF | Cs0.36 F7 K2.64 Si | P 4/m b m | 7.768; 7.768; 5.56 90; 90; 90 | 335.5 | Huang, Shuzhao; Gao, Le; Yu, Feng K2.64Cs0.36SiF7: a new fluorosilicate with a trans-perovskite structure New Journal of Chemistry, 2020, 44, 2727-2732 |
| 7055713 | CIF | B Gd3 O3 S3 | P -1 | 3.9725; 7.5945; 11.1824 91.402; 91.093; 90.206 | 337.2 | Chi, Yang; Guo, Sheng-Ping; Kong, Hong-Jian; Xue, Huai-Guo Crystal and electronic structures, and optical and magnetic properties of novel rare-earth sulfide borates RE3S3BO3(RE = Sm, Gd) New J. Chem., 2016, 40, 6720 |
| 7051359 | CIF | C10 H24 N4 O4 | P -1 | 7.559; 4.997; 10.293 116.96; 91.55; 100.31 | 338.3 | Laurent Frémond; Enrique Espinosa; Michel Meyer; Franck Denat; Roger Guilard; Volker Huch; Michael Veith Synthesis, characterization and X-ray crystal structures of cyclam derivatives. Part IV. 1,4,8,11-Tetraazacyclotetradecane-5,12-dione and its diprotonated forms New J. Chem., 2000, 24, 959-966 |
| 7058317 | CIF | C14 H20 N2 O2 | P -1 | 5.0286; 7.66; 9.751 105.952; 95.479; 106.19 | 340.7 | Teotia, Meenu; Tarannum, Nazia; Chauhan, Mohit; Soni, Rakesh Kumar Structure-based rational design, synthesis, crystal structure, DFT and molecular docking of 1,4-benzene dicarboxamide isomers with application as hardeners New Journal of Chemistry, 2019, 43, 7972 |
| 7056954 | CIF | C12 H8 F4 N2 O6 Zn | P -1 | 6.5421; 6.9212; 8.7493 97.521; 101.906; 114.749 | 341.35 | Koleša Dobravc, Tanja; Maejima, Keiichi; Yoshikawa, Yutaka; Meden, Anton; Yasui, Hiroyuki; Perdih, Franc Bis(picolinato) complexes of vanadium and zinc as potential antidiabetic agents: synthesis, structural elucidation and in vitro insulin-mimetic activity study New Journal of Chemistry, 2018 |
| 7051496 | CIF | C5 H5 Br2 N | P 1 21/m 1 | 4.4705; 8.253; 9.398 90; 98.945; 90 | 342.49 | Freytag, Matthias; Jones, Peter G.; Ahrens, Birte; Fischer, Axel Hydrogen bonding and halogen...halogen contacts in 4-halopyridinium halides New Journal of Chemistry, 1999 |
| 7059402 | CIF | Li Mg O P | P 1 21/m 1 | 4.5941; 8.419; 8.95 90; 98.307; 90 | 342.53 | Qian, Zhen; Wu, Hongping; Yu, Hongwei; Hu, Zhanggui; Wang, Jiyang; Wu, Yicheng Synthesis, structure and characterization of three new Mg-containing phosphates with deep-UV cut-off edges New Journal of Chemistry, 2020, 44, 6771-6777 |
| 7062548 | CIF | Bi0.75 O1.75 V0.25 | P -1 | 5.7337; 7.1029; 9.298 80.334; 78.576; 68.557 | 343.58 | Shvanskaya, Larisa; Krikunova, Polina; Nikolaeva, Irina; Lyssenko, Konstantin; Pokryshkin, Nikolay; Timoshenko, Victor Novel bismuth oxosalts, β-Bi3O3(VO4) and KBi5O5(PO4)2: synthesis and effect of hydrothermal pressure on the crystal structure New Journal of Chemistry, 2023, 47, 13911-13917 |
| 7055970 | CIF | C6 H8 N10 O10 | P -1 | 6.7135; 6.7702; 8.1378 80.267; 76.307; 74.335 | 343.82 | Tian, Jiawei; Xiong, Hualin; Lin, Qiuhan; Cheng, Guangbin; Yang, Hongwei Energetic compounds featuring bi(1,3,4-oxadiazole): a new family of insensitive energetic materials New J. Chem., 2017, 41, 1918 |
| 7058318 | CIF | C14 H18 N2 O2 | P -1 | 5.0619; 5.1565; 13.593 100.634; 96.239; 95.839 | 343.94 | Teotia, Meenu; Tarannum, Nazia; Chauhan, Mohit; Soni, Rakesh Kumar Structure-based rational design, synthesis, crystal structure, DFT and molecular docking of 1,4-benzene dicarboxamide isomers with application as hardeners New Journal of Chemistry, 2019, 43, 7972 |
| 7055443 | CIF | Al4.68 B8 La2 O22 | P -6 2 m | 4.6149; 4.6149; 18.72 90; 90; 120 | 345.27 | Guo, Shu; Liu, Lijuan; Xia, Mingjun; Wang, Xiaoyang; Bai, Lei; Xu, Bo; Huang, Qian; Chen, Chuangtian Crystal growth, structure and optical properties of a new acentric crystal La2Al4.68B8O22with a short UV absorption edge New J. Chem., 2016, 40, 4870 |
| 7059604 | CIF | C3 H3 N7 O3 | P -1 | 5.1255; 7.7153; 9.3101 99.722; 96.581; 103.924 | 347.55 | Yang, Rui; Dong, Zhen; Ye, Zhiwen Exploration of low-melting energetic compounds: influence of substituents on melting points New Journal of Chemistry, 2020, 44, 13576-13583 |
| 7062020 | CIF | Na Sc Te2 | R -3 m :H | 4.2217; 4.2217; 22.5344 90; 90; 120 | 347.82 | Panigrahi, Gopabandhu; Yadav, Sweta; Jana, Subhendu; Ghosh, Arghya; Niranjan, Manish K.; Prakash, Jai Syntheses and characterization of two new layered ternary chalcogenides NaScQ2 (Q = Se and Te) New Journal of Chemistry, 2022, 46, 22076-22087 |
| 7062526 | CIF | Ba O17 U4 | P -1 | 4.232; 8.199; 10.649 87.4; 78.53; 75.01 | 349.79 | Lu, Kimbal T.; Zhang, Yingjie; Wei, Tao; Ablott, Timothy A.; Plášil, Jakub; Karatchevtseva, Inna; Zheng, Rongkun Investigation of uranium oxide hydrates with barium(ii) ions: structural diversity, uranium valences and implications New Journal of Chemistry, 2023, 47, 13286-13296 |
| 7055094 | CIF | F2 Mg5 O8 Si2 | P 1 21/c 1 | 7.774; 4.6585; 10.254 90; 109.516; 90 | 350.02 | Zhen, Ni; Wu, Kui; Li, Qiang; Pan, Shilie; Gao, Wenhui; Yang, Zhihua Synthesis, structures, and properties of two magnesium silicate fluorides Mg5(SiO4)2F2and Mg3SiO4F2 New J. Chem., 2015, 39, 8866 |
| 7052012 | CIF | C5 H6 F N3 O3 | P 1 21/m 1 | 6.827; 6.111; 8.424 90; 90.313; 90 | 351.4 | Barnett, Sarah A.; Hulme, Ashley T.; Issa, Nizar; Lewis, Thomas C.; Price, Louise S.; Tocher, Derek A.; Price, Sarah L. The observed and energetically feasible crystal structures of 5-substituted uracils New Journal of Chemistry, 2008, 32, 1761 |
| 7051677 | CIF | C4 H16 N16 O4 | P -1 | 4.563; 7.362; 11.334 105.125; 90.933; 102.871 | 357.19 | Klapötke, Thomas M.; Sabaté, Carles Miró New energetic compounds based on the nitrogen-rich 5,5′-azotetrazolate anion ([C2N10]2−) New Journal of Chemistry, 2009, 33, 1605 |
| 7057339 | CIF | H16 N4 Ni O16 Pt | P 1 | 5.9377; 7.7854; 8.7147 110.031; 104.303; 96.242 | 358.39 | Zadesenets, Andrey V.; Filatov, Evgeniy Yu.; Plyusnin, Pavel E.; Asanova, Tatyana I.; Korolkov, Ilya V.; Baidina, Iraida A.; Shlyakhova, Elena V.; Asanov, Igor P.; Korenev, Sergey V. Complex salts of Pd(ii) and Pt(ii) with Co(ii) and Ni(ii) aqua-cations as single-source precursors for bimetallic nanoalloys and mixed oxides New Journal of Chemistry, 2018, 42, 8843 |
| 7061270 | CIF | Cu H10 O9 S | P -1 | 5.9676; 6.0957; 10.6366 77.224; 82.387; 72.434 | 358.85 | Ibrahim, Mukaila A.; Boeré, René T. The copper sulfate hydration cycle. Crystal structures of CuSO4 (Chalcocyanite), CuSO4·H2O (Poitevinite), CuSO4·3H2O (Bonattite) and CuSO4·5H2O (Chalcanthite) at low temperature using non-spherical atomic scattering factors New Journal of Chemistry, 2022, 46, 5479-5488 |
| 7057340 | CIF | Co H16 N4 O16 Pt | P 1 | 5.9125; 7.8201; 8.7149 110.076; 103.908; 96.272 | 359.15 | Zadesenets, Andrey V.; Filatov, Evgeniy Yu.; Plyusnin, Pavel E.; Asanova, Tatyana I.; Korolkov, Ilya V.; Baidina, Iraida A.; Shlyakhova, Elena V.; Asanov, Igor P.; Korenev, Sergey V. Complex salts of Pd(ii) and Pt(ii) with Co(ii) and Ni(ii) aqua-cations as single-source precursors for bimetallic nanoalloys and mixed oxides New Journal of Chemistry, 2018, 42, 8843 |
| 7050579 | CIF | B2 H4 O4 | P 1 21/c 1 | 7.409; 7.666; 7.0421 90; 116.04; 90 | 359.37 | Baber, R. Angharad; Norman, Nicholas C.; Orpen, A. Guy; Rossi, Jean The solid-state structure of diboronic acid, B2(OH)4 New Journal of Chemistry, 2003, 27, 773 |
| 9016429 | CIF | B H2 O2 | P 1 21/c 1 | 7.409; 7.666; 7.0421 90; 116.04; 90 | 359.371 | Baber, R. A.; Norman, N. C.; Orpen, A. G.; Rossi, J. The solid-state structure of diboronic acid, B2(OH)4 New Journal of Chemistry, 2003, 27, 772-775 |
| 7058327 | CIF | C16 H14 F4 O2 | P -1 | 6.6907; 6.9985; 8.7933 110.856; 105.889; 96.533 | 359.7 | Sharada, Durgam; Saha, Arijit; Saha, Binoy K. Charge transfer complexes as colour changing and disappearing‒reappearing colour materials New Journal of Chemistry, 2019, 43, 7562 |
| 7061910 | CIF | C5 H4 Br N3 O2 | P 1 21 1 | 4.26356; 5.3334; 15.8471 90; 93.394; 90 | 359.72 | Ghosh, Priyanka; Panda, Subhra Jyoti; Purohit, Chandra Shekhar A new short synthesis route for favipiravir and its analogue: Their tautomerization behaviour New Journal of Chemistry, 2022, 46, 18824-18831 |
| 7057341 | CIF | H16 N4 Ni O16 Pd | P 1 | 5.9834; 7.8788; 8.6406 110.211; 105.344; 95.988 | 359.9 | Zadesenets, Andrey V.; Filatov, Evgeniy Yu.; Plyusnin, Pavel E.; Asanova, Tatyana I.; Korolkov, Ilya V.; Baidina, Iraida A.; Shlyakhova, Elena V.; Asanov, Igor P.; Korenev, Sergey V. Complex salts of Pd(ii) and Pt(ii) with Co(ii) and Ni(ii) aqua-cations as single-source precursors for bimetallic nanoalloys and mixed oxides New Journal of Chemistry, 2018, 42, 8843 |
| 7051360 | CIF | C10 H22 Br2 N4 O2 | P -1 | 5.2851; 8.0718; 9.5424 109.126; 104.189; 97.989 | 362.03 | Laurent Frémond; Enrique Espinosa; Michel Meyer; Franck Denat; Roger Guilard; Volker Huch; Michael Veith Synthesis, characterization and X-ray crystal structures of cyclam derivatives. Part IV. 1,4,8,11-Tetraazacyclotetradecane-5,12-dione and its diprotonated forms New J. Chem., 2000, 24, 959-966 |
| 7060242 | CIF | C4 H17 N5 O12 Zn | P -1 | 7.0956; 7.2718; 7.8386 64.685; 84.284; 86.291 | 363.69 | Lemes, Maykon Alves; do Nascimento Neto, José Antônio; Fernandes Guimarães, Freddy; Maia, Lauro June Queiroz; de Santana, Ricardo Costa; Terra Martins, Felipe Secondary ligands and the intramolecular hydrogen bonds drive photoluminescence quantum yields from aminopyrazine coordination polymers New Journal of Chemistry, 2020, 44, 20259-20266 |
| 7050422 | CIF | C10 H5 F | P 1 21/c 1 | 3.878; 5.947; 15.8 90; 93.46; 90 | 363.72 | Khan, Muhammad S.; Al-Mandhary, Muna R. A.; Al-Suti, Mohammed K.; Corcoran, Timothy C.; Al-Mahrooqi, Yaqoub; Attfield, J. Paul; Feeder, Neil; David, William I. F.; Shankland, Kenneth; Friend, Richard H.; Köhler, Anna; Marseglia, Elisabeth A.; Tedesco, Emilio; Tang, Chiu C.; Raithby, Paul R.; Collings, Jonathan C.; Roscoe, Karl P.; Batsanov, Andrei S.; Stimson, Lorna M.; Marder, Todd B. Synthesis and optical characterisation of platinum(ii) poly-yne polymers incorporating substituted 1,4-diethynylbenzene derivatives and an investigation of the intermolecular interactions in the diethynylbenzene molecular precursorsElectronic supplementary information (ESI) available: atomic cooordinates for 6 and 7. See http://www.rsc.org/suppdata/nj/b2/b206946f/ New Journal of Chemistry, 2003, 27, 140 |
| 7057342 | CIF | Co H16 N4 O16 Pd | P 1 | 6.0051; 7.8865; 8.6872 110.055; 105.1; 96.203 | 364.18 | Zadesenets, Andrey V.; Filatov, Evgeniy Yu.; Plyusnin, Pavel E.; Asanova, Tatyana I.; Korolkov, Ilya V.; Baidina, Iraida A.; Shlyakhova, Elena V.; Asanov, Igor P.; Korenev, Sergey V. Complex salts of Pd(ii) and Pt(ii) with Co(ii) and Ni(ii) aqua-cations as single-source precursors for bimetallic nanoalloys and mixed oxides New Journal of Chemistry, 2018, 42, 8843 |
| 7050462 | CIF | C7 H5 N O5 | P -1 | 5.201; 8.8753; 9.2841 62.449; 75.388; 81.657 | 367.47 | Senthil Kumar, V. S.; Nangia, Ashwini; Kirchner, Michael T.; Boese, Roland Supramolecular synthesis of brick wall and honeycomb networks from the T-shaped molecule 5-nitrosalicylic acid New Journal of Chemistry, 2003, 27, 224 |
| 7050423 | CIF | C10 H4 F2 | P 1 21/c 1 | 3.8535; 5.906; 16.221 90; 95.23; 90 | 367.63 | Khan, Muhammad S.; Al-Mandhary, Muna R. A.; Al-Suti, Mohammed K.; Corcoran, Timothy C.; Al-Mahrooqi, Yaqoub; Attfield, J. Paul; Feeder, Neil; David, William I. F.; Shankland, Kenneth; Friend, Richard H.; Köhler, Anna; Marseglia, Elisabeth A.; Tedesco, Emilio; Tang, Chiu C.; Raithby, Paul R.; Collings, Jonathan C.; Roscoe, Karl P.; Batsanov, Andrei S.; Stimson, Lorna M.; Marder, Todd B. Synthesis and optical characterisation of platinum(ii) poly-yne polymers incorporating substituted 1,4-diethynylbenzene derivatives and an investigation of the intermolecular interactions in the diethynylbenzene molecular precursorsElectronic supplementary information (ESI) available: atomic cooordinates for 6 and 7. See http://www.rsc.org/suppdata/nj/b2/b206946f/ New Journal of Chemistry, 2003, 27, 140 |
| 7055524 | CIF | C12 H12 N2 O8 U | P -1 | 5.6911; 7.4024; 9.8667 106.561; 105.897; 99.948 | 368.73 | Gao, Xue; Song, Jian; Sun, Li Xian; Xing, Yong Heng; Bai, Feng Ying; Shi, Zhan A family of uranium‒carboxylic acid hybrid materials: synthesis, structure and mixed-dye selective adsorption New J. Chem., 2016, 40, 6077 |
| 7052072 | CIF | C7 H6 B F O3 | P -1 | 7.2136; 7.6191; 8.101 102.96; 106.797; 111.387 | 368.76 | Sergiusz Luliński; Izabela Madura; Janusz Serwatowski; Halina Szatyłowicz; Janusz Zachara A tautomeric equilibrium between functionalized 2-formylphenylboronic acids and corresponding 1,3-dihydro-1,3-dihydroxybenzo[c][2,1]oxaboroles New Journal of Chemistry, 2007, 31, 144 |
| 7061152 | CIF | C5 H7 N3 O4 | P -1 | 4.8238; 7.3029; 11.0533 76.643; 78.988; 87.455 | 371.87 | Zhang, Qi; Zhao, Cheng; Zhang, Xun; He, Chunlin; Pang, Siping Oxidation of o-dioxime by (diacetoxyiodo)benzene: green and mild access to furoxans New Journal of Chemistry, 2022, 46, 1489-1493 |
| 7058294 | CIF | C10 H22 Cu2 N2 O6 | P -1 | 4.6397; 8.8879; 10.1789 114.963; 97.981; 92.26 | 374.6 | Ahamad, M. Naqi; Shahid, M.; Ansari, Azaj; Kumar, Manjeet; Khan, Ishaat M.; Ahmad, Musheer; Rahisuddin, Rahisuddin; Arif, Rizwan A combined experimental and theoretical approach to investigate the structure, magnetic properties and DNA binding affinity of a homodinuclear Cu(ii) complex New Journal of Chemistry, 2019, 43, 7511 |
| 7055885 | CIF | C14 H10 N4 O6 Zn | P -1 | 5.019; 6.4793; 12.6014 91.545; 99.276; 110.23 | 377.97 | Koleša-Dobravc, Tanja; Maejima, Keiichi; Yoshikawa, Yutaka; Meden, Anton; Yasui, Hiroyuki; Perdih, Franc Vanadium and zinc complexes of 5-cyanopicolinate and pyrazine derivatives: synthesis, structural elucidation and in vitro insulino-mimetic activity study New J. Chem., 2017, 41, 735 |
| 7052107 | CIF | C5 H9 N3 O4 | P 1 21/m 1 | 3.696; 18.824; 5.496 90; 94.76; 90 | 381.1 | Veneta Videnova-Adrabinska; Elżbieta Obara; Tadeusz Lis Two-dimensional hydrogen-bonded networks in guanidinium hydrogen dicarboxylates New Journal of Chemistry, 2007, 31, 287 |
| 7056845 | CIF | C2 H3 N3 O2 | C 1 c 1 | 9.386; 3.5384; 12.154 90; 109.139; 90 | 381.34 | Kumar, A. Sudheer; Sasidharan, Nimesh; Ganguly, Rakesh; Leow, Dasheng; Hng, Huey Hoon 3-Amino-1,2,4(4H)-oxadiazol-5-one (AOD) and its nitrogen-rich salts: a class of insensitive energetic materials New Journal of Chemistry, 2018, 42, 1840 |
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