Crystallography Open Database
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COD ID  |
Links | Formula |
Space group  |
Cell parameters | Cell volume |
Bibliography |
|---|---|---|---|---|---|---|
| 7051339 | CIF | C6 H24 Br4 N4 O | A b a 2 | 14.286; 16.187; 14.162 90; 90; 90 | 3274.9 | New Journal of Chemistry, 2000 |
| 7051340 | CIF | C6 H24 I4 N4 O | A b a 2 | 15.091; 16.774; 15.06 90; 90; 90 | 3812.2 | New Journal of Chemistry, 2000 |
| 7051399 | CIF | C8 H8 O4 W | A b a 2 | 12.458; 6.37; 12.557 90; 90; 90 | 996.5 | New Journal of Chemistry, 1999 |
| 7053076 | CIF | C30 H18 Co N2 O6 | A b a 2 | 19.554; 14.761; 8.3825 90; 90; 90 | 2419.5 | Casanova, Isabel; Sousa-Pedrares, Antonio; Viqueira, Joaquin; Durán, María L.; Romero, Jaime; Sousa, Antonio; García-Vázquez, José A. Electrochemical synthesis and structural characterization of homoleptic and heteroleptic cobalt, nickel, copper, zinc and cadmium compounds with the 2-hydroxy-1,4-naphthoquinone ligand New Journal of Chemistry, 2013, 37, 2303 |
| 7053080 | CIF | C30 H18 N2 O6 Zn | A b a 2 | 19.6716; 14.8036; 8.3806 90; 90; 90 | 2440.5 | Casanova, Isabel; Sousa-Pedrares, Antonio; Viqueira, Joaquin; Durán, María L.; Romero, Jaime; Sousa, Antonio; García-Vázquez, José A. Electrochemical synthesis and structural characterization of homoleptic and heteroleptic cobalt, nickel, copper, zinc and cadmium compounds with the 2-hydroxy-1,4-naphthoquinone ligand New Journal of Chemistry, 2013, 37, 2303 |
| 7053322 | CIF | C82.5 H10.5 F16 | A b a 2 | 34.703; 28.282; 9.977 90; 90; 90 | 9792.1 | Gruzinskaya, Natalia I.; Silin, Andrey I.; Pimenova, Anna S.; Khavrel, Pavel A.; Markov, Vitaliy Yu.; Sidorov, Lev N.; Kemnitz, Erhard; Troyanov, Sergey I. Synthesis and structure of cycloperfluoroalkylated derivatives of C70, C70(C2F4) and C70(C4F8)n, n = 1‒6 New Journal of Chemistry, 2010, 34, 243 |
| 7053594 | CIF | C28 H24 Si | A b a 2 | 18.538; 35.874; 12.751 90; 90; 90 | 8479.8 | Cortial, Guillaume; Le Goff, Xavier-Frederic; Bousquié, Magali; Boisson, Christophe; Le Floch, Pascal; Nief, François; Thuilliez, Julien Neutral ansa-bis(fluorenyl)silane neodymium borohydrides: synthesis, structural study and behaviour as catalysts in butadiene‒ethylene copolymerisation New Journal of Chemistry, 2010, 34, 2290 |
| 7053627 | CIF | C20 H14 N4 O4 Zn | A b a 2 | 25.391; 19.896; 7.556 90; 90; 90 | 3817 | Aijaz, Arshad; Lama, Prem; Sañudo, E. Carolina; Mishra, Rupali; Bharadwaj, Parimal K. Coordination polymers of various architectures built with mixed imidazole/benzimidazole and carboxylate donor ligands and different metal ions: syntheses, structural features and magnetic properties New Journal of Chemistry, 2010, 34, 2502 |
| 7054314 | CIF | C48 H51 N4 O4 S2 | A b a 2 | 14.8343; 44.69; 7.3614 90; 90; 90 | 4880.2 | N., Ahipa T.; Adhikari, Airody Vasudeva 2-Methoxypyridine derivatives: synthesis, liquid crystalline and photo-physical properties New J. Chem., 2014, 38, 5018 |
| 7056118 | CIF | C18 H22 Cl2 Cu N8 O3 | A e a 2 | 17.6722; 17.3463; 7.397 90; 90; 90 | 2267.53 | Lavrenova, Ludmila G.; Kuz'menko, Tatyana A.; Ivanova, Alina D.; Smolentsev, Anton I.; Komarov, Vladislav; Bogomyakov, Artem Stepanovich; Sheludyakova, Lilia A.; Vorontsova, Elena V. Synthesis, magnetic and cytotoxic properties of copper(II) halide complexes with 1,2,4-triazolo[1,5-a] benzimidazoles New J. Chem., 2017 |
| 7059110 | CIF | C32 H40 Cu4 I2 N10 | A e a 2 | 15.1031; 17.648; 13.8061 90; 90; 90 | 3679.9 | Jana, Oishi; Mani, Ganesan New types of Cu and Ag clusters supported by the pyrrole-based NNN-pincer type ligand New Journal of Chemistry, 2017, 41, 9361 |
| 7059117 | CIF | C5 H14 N14 O7 | A e a 2 | 21.595; 18.986; 7.676 90; 90; 90 | 3147.2 | Huang, Haifeng; Li, Ying; Yang, Jun; Pan, Renming; Lin, Xiangyang Materials with good energetic properties resulting from the smart combination of nitramino and dinitromethyl group with furazan New Journal of Chemistry, 2017, 41, 7697 |
| 7059126 | CIF | C23 H23 N3 O3 | A e a 2 | 25.339; 10.4719; 15.6589 90; 90; 90 | 4155 | Huang, Ying; Min, Wei; Wu, Qiu-Wen; Sun, Jing; Shi, Da-Hua; Yan, Chao-Guo Facile one-pot synthesis of spirooxindole-pyrrolidine derivatives and their antimicrobial and acetylcholinesterase inhibitory activities New Journal of Chemistry, 2018, 42, 16211 |
| 7061629 | CIF | C14 H30 N4 O8 Re2 | A e a 2 | 13.725; 13.75; 10.9708 90; 90; 90 | 2070.4 | 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 |
| 7058371 | CIF | B3 Ca4 K O9 | A m a 2 | 10.621; 11.489; 6.534 90; 90; 90 | 797 | Ren, Peng; Yang, Yun; Li, Hao; Yang, Zhihua; Pan, Shilie Two alkali calcium borates exhibiting second harmonic generation and deep-UV cutoff edges New Journal of Chemistry, 2019, 43, 9354 |
| 7058372 | CIF | B3 Ca4 K0.59 O9 Rb0.41 | A m a 2 | 10.62; 11.543; 6.523 90; 90; 90 | 799.6 | Ren, Peng; Yang, Yun; Li, Hao; Yang, Zhihua; Pan, Shilie Two alkali calcium borates exhibiting second harmonic generation and deep-UV cutoff edges New Journal of Chemistry, 2019, 43, 9354 |
| 7059710 | CIF | C9 H2 N15 O4 S Zn2 | A m a 2 | 17.2632; 25.2792; 10.2353 90; 90; 90 | 4466.7 | Talha, Khalid; Alamgir,; He, Tao; Xie, Lin-Hua; Wang, Bin; Zhao, Min-Jian; Zhang, Yong-Zheng; Chen, Qiang; Li, Jian-Rong A three-dimensional metal‒organic framework with high performance of dual cation sensing synthesized via single-crystal transformation New Journal of Chemistry, 2020, 44, 11829-11834 |
| 7050128 | CIF | C11 H11 N3 | C 1 2 1 | 18.373; 5.489; 11.369 90; 124.22; 90 | 948.1 | Munro, Orde Q.; Strydom, Sandra D.; Grimmer, Craig D. Complementary hydrogen bonding in a new tridentate Schiff base ligand: X-ray, DFT and solution NMR studiesElectronic supplementary information (ESI) available: unit cell packing diagram for 3 (Fig. S1) and 1H NMR spectra of 3 as a function of the concentration of added H2O in CDCl3 solution (Fig. S2). See http://www.rsc.org/suppdata/nj/b3/b305946d/ New Journal of Chemistry, 2004, 28, 34 |
| 7050271 | CIF | C30 H26 Mn N2 O4 | C 1 2 1 | 23.052; 8.9826; 12.684 90; 107.504; 90 | 2504.8 | Pradeep, Chullikkattil P.; Htwe, Tin; Zacharias, Panthapally S.; Das, Samar K. First structurally characterized optically active mononuclear Mn(iv) complex: synthesis, crystal structure and properties of [MnivL2] {H2L?=?S-(?)-2-[(2-hydroxy-1-phenylethylimino)methyl]phenol}Electronic supplementary information (ESI) available: GC analysis of the styrene epoxidation; 1H NMR spectrum of (E)-stilbene oxide produced by the epoxidation of (E)-stilbene. See http://www.rsc.org/suppdata/nj/b3/b315658c/ New Journal of Chemistry, 2004, 28, 735 |
| 7050361 | CIF | C11 H12 O3 | C 1 2 1 | 32.676; 3.964; 7.502 90; 98.47; 90 | 961.1 | J. Narasimha Moorthy; R.Natarajan; Prasenjit Mal; P.Venugopalan First example of a helical nanotube sustained by weak C-H∙∙∙O/N hydrogen bonds: Remarkable self-assembly of an o-anisaldehyde New J.Chem.(Nouv.J.Chim.), 2004 |
| 7050437 | CIF | C97 H208 O97 | C 1 2 1 | 19.4095; 24.4145; 15.8976 90; 109.026; 90 | 7121.9 | Braga, Susana S.; Gonçalves, Isabel S.; Herdtweck, E.; Teixeira-Dias, José J. C. Solid state inclusion compound of S-ibuprofen in β-cyclodextrin: structure and characterisationElectronic supplementary information (ESI) available: crystal and data collection parameters and relevant O⋯O contacts (divided in six different groups) for βCD∶S-Ibu. See: http://www.rsc.org/suppdata/nj/b2/b207272f/ New Journal of Chemistry, 2003, 27, 597 |
| 7050483 | CIF | C46 H78 Na O6 Sb | C 1 2 1 | 27.506; 10.44; 19.595 90; 121.486; 90 | 4798.5 | Cameron Jones; Stephen Bruce; David E. Hibbs; Jon Steed; Ryan C. Thomas; Thomas C. WIlliams The synthesis and structural characterisation of 2-arsa- and 2-stiba-1,3-dionato complexes of s- and p-block elements New Journal of Chemistry, 2003 |
| 7050515 | CIF | C81.5 H74 Ag3 Cl3 N18 O15.5 | C 1 2 1 | 26.66; 15.4; 21.64 90; 90.06; 90 | 8885 | Chowdhury, Shubhamoy; Drew, Michael G. B.; Datta, Dipankar A case of four-coordinate silver(i) adopting a high energy planar geometry. Experiment and theory New Journal of Chemistry, 2003, 27, 831 |
| 7051366 | CIF | C60 H84 Cu4 I4 N6 | C 1 2 1 | 23.808; 14.984; 18.715 90; 94.265; 90 | 6658 | Fitchett, Christopher M.; Steel, Peter J. Chiral heterocyclic ligands. Part 9. Homoconfigurational coordination polymers based on a C2-symmetric, linear-bridging ligand New Journal of Chemistry, 2000, 24, 945 |
| 7051440 | CIF | C22 H32 Cl2 N2 O2 Zn | C 1 2 1 | 14.646; 8.597; 10.128 90; 105.45; 90 | 1229.2 | New Journal of Chemistry, 1999 |
| 7051644 | CIF | C37 H36 N13.5 | C 1 2 1 | 26.46; 4.493; 17.26 90; 111.24; 90 | 1913 | Ulrich, Sébastien; Buhler, Eric; Lehn, Jean-Marie Reversible constitutional switching between macrocycles and polymers induced by shape change in a dynamic covalent system New Journal of Chemistry, 2009, 33, 271 |
| 7051669 | CIF | C27 H30 N2 O S2 | C 1 2 1 | 17.0684; 8.0774; 18.8459 90; 109.117; 90 | 2455 | Ali, Haslin Dato Paduka; Quinn, Susan J.; McCabe, Thomas; Kruger, Paul E.; Gunnlaugsson, Thorfinnur Crystallographic, 1H NMR and CD studies of sterically strained thiourea anion receptors possessing two stereogenic centres New Journal of Chemistry, 2009, 33, 793 |
| 7051670 | CIF | C27 H30 N2 O S2 | C 1 2 1 | 17.08; 8.101; 18.903 90; 109.013; 90 | 2472.8 | Ali, Haslin Dato Paduka; Quinn, Susan J.; McCabe, Thomas; Kruger, Paul E.; Gunnlaugsson, Thorfinnur Crystallographic, 1H NMR and CD studies of sterically strained thiourea anion receptors possessing two stereogenic centres New Journal of Chemistry, 2009, 33, 793 |
| 7051840 | CIF | C16 H20 Cl2 N4 O4 | C 1 2 1 | 13.184; 7.5135; 9.5583 90; 104.607; 90 | 916.22 | Delval, Franck; Spyratou, Alexandra; Verdan, Simon; Bernardinelli, Gerald; Williams, Alan F. The clash of the synthons: crystal structures of benzimidazole‒alcohol‒carboxylic acids New Journal of Chemistry, 2008, 32, 1394 |
| 7052090 | CIF | C29 H26 O3 | C 1 2 1 | 32.142; 6.2276; 11.413 90; 101.7; 90 | 2237 | Green, Shaun P.; Jones, Cameron; Stasch, Andreas; Rose, Richard P. ?GaI?: A new reagent for chemo- and diastereoselective C?C bond forming reactions New Journal of Chemistry, 2007, 31, 127 |
| 7052633 | CIF | C62 H43 N O4 S12 | C 1 2 1 | 46.597; 8.8358; 13.4499 90; 93.6; 90 | 5526.7 | Saad, Ali; Jeannin, Olivier; Fourmigué, Marc A binaphthol-substituted tetrathiafulvalene with axial chirality and its enantiopure TCNQF4 charge-transfer salts New Journal of Chemistry, 2011, 35, 1004 |
| 7052640 | CIF | C210 H412 K6 O206 | C 1 2 1 | 18.915; 24.271; 33.344 90; 99.883; 90 | 15081 | Fernandes, José A.; Paz, Filipe A. Almeida; Braga, Susana S.; Ribeiro-Claro, Paulo J. A.; Rocha, João Inclusion of potassium 4,4′-biphenyldicarboxylate into β-cyclodextrin: the design and synthesis of an organic secondary building unit New Journal of Chemistry, 2011, 35, 1280 |
| 7052776 | CIF | C42 H44 F21 N0 O7 Yb | C 1 2 1 | 24.575; 13.191; 31.096 90; 91.925; 90 | 10075 | Lin, Yiji; Wan, Shigang; Zou, Fang; Wang, Yuekui; Zhang, Hui Structure–chiroptical property relationship of kinetically labile camphor-derivative β-diketone Yb(iii) complexes: do the adducts coexist as diastereomers or not? New Journal of Chemistry, 2011, 35, 2584 |
| 7052777 | CIF | C42 H44 F21 N0 O7 Yb | C 1 2 1 | 24.573; 13.207; 31.227 90; 92.072; 90 | 10128 | Lin, Yiji; Wan, Shigang; Zou, Fang; Wang, Yuekui; Zhang, Hui Structure–chiroptical property relationship of kinetically labile camphor-derivative β-diketone Yb(iii) complexes: do the adducts coexist as diastereomers or not? New Journal of Chemistry, 2011, 35, 2584 |
| 7052800 | CIF | C32 H28 B2 Na2 O14 | C 1 2 1 | 16.404; 8.524; 24.609 90; 105.465; 90 | 3316 | Sun, Zhihua; Chen, Tianliang; Cai, Ning-ning; Chen, Jing-wei; Li, Lina; Wang, Yan; Luo, Junhua; Hong, Maochun Synthesis, growth and characterization of a third-order nonlinear optical crystal based on the borate ester with sodium supporting its structural framework New Journal of Chemistry, 2011, 35, 2804 |
| 7052801 | CIF | C16 H14.5 B Na O7.25 | C 1 2 1 | 16.2846; 8.488; 24.322 90; 105.077; 90 | 3246.2 | Sun, Zhihua; Chen, Tianliang; Cai, Ning-ning; Chen, Jing-wei; Li, Lina; Wang, Yan; Luo, Junhua; Hong, Maochun Synthesis, growth and characterization of a third-order nonlinear optical crystal based on the borate ester with sodium supporting its structural framework New Journal of Chemistry, 2011, 35, 2804 |
| 7052921 | CIF | C15 H14 N6 O6 | C 1 2 1 | 13.8296; 6.6323; 35.6388 90; 90.16; 90 | 3268.85 | Hofmann, Katja; Brumm, Susann; Mende, Carola; Nagel, Kevin; Seifert, Andreas; Roth, Isabelle; Schaarschmidt, Dieter; Lang, Heinrich; Spange, Stefan Solvatochromism and acidochromism of azobenzene-functionalized poly(vinyl amines) New Journal of Chemistry, 2012, 36, 1655 |
| 7053052 | CIF | C30 H28 O4 | C 1 2 1 | 19.586; 5.6198; 13.7767 90; 125.672; 90 | 1231.9 | Li, Chenyu; Luo, Xiaoliang; Zhao, Weijun; Li, Cuihong; Liu, Zhengping; Bo, Zhishan; Dong, Yuping; Dong, Yong Qiang; Tang, Ben Zhong Switching the emission of tetrakis(4-methoxyphenyl)ethylene among three colors in the solid state New Journal of Chemistry, 2013, 37, 1696 |
| 7053195 | CIF | C53 H55 N7 O6 Zn | C 1 2 1 | 34.3268; 14.1957; 21.8632 90; 112.382; 90 | 9851.2 | Marets, N.; Bulach, V.; Hosseini, M. W. Molecular tectonics: chiral 1- and 2-D zinc coordination networks based on chiral porphyrins bearing pyridyl and ethynylpyridyl appended units New Journal of Chemistry, 2013, 37, 3549 |
| 7053688 | CIF | C30 H26 Mo N2 O7 P | C 1 2 1 | 14.86; 13.641; 15.399 90; 103.81; 90 | 3031 | Rancurel, Corinne; Sutter, Jean-Pascal; Le Hoerff, Thierry; Ouahab, Lahcène; Kahn, Olivier First example of a metal(0) carbonyl complex with a paramagnetic nitronyl nitroxide-substituted triphenylphosphine ligand New Journal of Chemistry, 1998, 22, 1333 |
| 7053765 | CIF | C18 H28 N2 O4 S | C 1 2 1 | 10.102; 6.318; 16.512 90; 92.07; 90 | 1053.2 | Pogorzelec-Glaser, Katarzyna; Kaszyńska, Joanna; Rachocki, Adam; Tritt-Goc, Jadwiga; Piślewski, Narcyz; Pietraszko, Adam The crystal structure and evidence of the phase transition in d-amphetamine sulfate, as studied by X-ray crystallography, DSC and NMR spectroscopy New Journal of Chemistry, 2009, 33, 1894 |
| 7053768 | CIF | C104 H100 Cl10 Fe6 N6 O8 Pd6 | C 1 2 1 | 19.839; 14.322; 19.416 90; 99.75; 90 | 5437 | Qian, Hengyu; Cui, Xiuling; Tang, Mingsheng; Liu, Chunhui; Liu, Cheng; Wu, Yangjie Synthesis and structure of heteroannular cyclopalladated chiral ferrocenylimines: theoretical interpretation of the cyclopalladated complexes based on density functional calculations New Journal of Chemistry, 2009, 33, 668 |
| 7053794 | CIF | C47 H46 Fe O7 P2 | C 1 2 1 | 34.878; 8.5038; 14.9636 90; 110.062; 90 | 4168.84 | Lamač, Martin; Císařová, Ivana; Štěpnička, Petr Preparation, coordination and catalytic use of planar-chiral monocarboxylated dppf analogues New Journal of Chemistry, 2009, 33, 1549 |
| 7053987 | CIF | C39.5 H43 Cl5 Fe N2 O0.5 P Pd | C 1 2 1 | 31.0431; 9.7619; 12.6606 90; 95.076; 90 | 3821.6 | Loxq, Pauline; Debono, Nathalie; Gülcemal, Süleyman; Daran, Jean-Claude; Manoury, Eric; Poli, Rinaldo; Çetinkaya, Bekir; Labande, Agnès Palladium(ii) complexes with planar chiral ferrocenyl phosphane‒(benz)imidazol-2-ylidene ligands New Journal of Chemistry, 2014, 38, 338 |
| 7054051 | CIF | C72 H52 Cu2 Mo N16 O5 | C 1 2 1 | 15.2194; 11.4434; 19.218 90; 90.342; 90 | 3347 | Shiga, Takuya; Takeo, Mayumi; Iijima, Fumichika; Newton, Graham N.; Oshio, Hiroki Syntheses, structures and magnetic properties of two-dimensional chiral coordination polymers based on a tetradentate chiral ligand New Journal of Chemistry, 2014, 38, 1946 |
| 7054052 | CIF | C72 H52 Co2 Mo N16 O5 | C 1 2 1 | 14.943; 11.568; 19.366 90; 90.045; 90 | 3348 | Shiga, Takuya; Takeo, Mayumi; Iijima, Fumichika; Newton, Graham N.; Oshio, Hiroki Syntheses, structures and magnetic properties of two-dimensional chiral coordination polymers based on a tetradentate chiral ligand New Journal of Chemistry, 2014, 38, 1946 |
| 7054133 | CIF | C32 H34 Cu N2 O4 | C 1 2 1 | 20.1947; 14.0122; 9.4085 90; 96.926; 90 | 2642.9 | Constable, Edwin C.; Zhang, Guoqi; Housecroft, Catherine E.; Neuburger, Markus; Schaffner, Silvia; Woggon, Wolf-D.; Zampese, Jennifer A. Enantioselective catalysts for the Henry reaction: fine-tuning the catalytic components New Journal of Chemistry, 2009, 33, 2166 |
| 7054134 | CIF | C64 H69.34 Cu1.33 N4 O8 | C 1 2 1 | 20.412; 13.926; 9.4341 90; 97.94; 90 | 2656 | Constable, Edwin C.; Zhang, Guoqi; Housecroft, Catherine E.; Neuburger, Markus; Schaffner, Silvia; Woggon, Wolf-D.; Zampese, Jennifer A. Enantioselective catalysts for the Henry reaction: fine-tuning the catalytic components New Journal of Chemistry, 2009, 33, 2166 |
| 7054425 | CIF | C30 H38 N3 Ni S8 | C 1 2 1 | 16.624; 7.8685; 28.101 90; 102.325; 90 | 3591.1 | Le Gal, Yann; Vacher, Antoine; Dorcet, Vincent; Fourmigué, Marc; Crassous, Jeanne; Lorcy, Dominique The near infra red (NIR) chiroptical properties of nickel dithiolene complexes New J. Chem., 2015, 39, 122 |
| 7054546 | CIF | C26 H28 Br2 F8 N4 | C 1 2 1 | 13.0391; 6.8246; 15.9891 90; 92.828; 90 | 1421.08 | Yi, Hai; Albrecht, Markus; Valkonen, Arto; Rissanen, Kari Perfluoro-1,1′-biphenyl and perfluoronaphthalene and their derivatives as π-acceptors for anions New J. Chem., 2015, 39, 746 |
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