Crystallography Open Database

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1539126 CIFF5 H4 Na2 Nb O4A e a 210.361; 10.263; 6.89
90; 90; 90
732.648Stomberg, R.
The crystal structure of sodium pentafluoroperoxoniobate (V) dihydrate, Na2 (Nb F5 (O2)) (H2 O)2
Acta Chemica Scandinavica, Series A: (28,1974-), 1981, 35, 489-495
1541172 CIFBr3 H Hg O2 Pb2A e a 214.652; 14.6491; 7.782
90; 90; 90
1670.32Riebe, H.J.; Keller, H.L.
Darstellung und Kristallstruktur von Hg Pb2 O (O H) Br3
Zeitschrift fuer Anorganische und Allgemeine Chemie, 1989, 574, 191-198
1548079 CIFC68 H90 O12 P4 Zn11A e a 227.6082; 23.0173; 24.3319
90; 90; 90
15462.1Sebastian D. Pike; Edward R. White; Milo S. P. Shaffer; Charlotte K. Williams
Simple phosphinate ligands access zinc clusters identified in the synthesis of zinc oxide nanoparticles
Nature Communications, 2016, 7, 13008
1552047 CIFC88 H56 Fe2 N9A e a 217.3865; 25.0127; 15.0576
90; 90; 90
6548.3Evgeny V. Kudrik; Pavel Afanasiev; Leonardo X. Alvarez; Patrick Dubourdeaux; Martin Clemancey; Jean-Marc Latour; Genevieve Blondin; Denis Bouchu; Florian Albrieux; Sergey E. Nefedov; Alexander B. Sorokin
An N-bridged high-valent diiron-oxo species on a porphyrin platform that can oxidize methane
Nature Chemistry, 2012, 4, 1024-1029
1553642 CIFC18 H19 N3A e a 212.2491; 35.949; 13.088
90; 90; 90
5763.2Zhang, Yun; Xue, Yibin; Li, Gang; Yuan, Haosen; Luo, Tuoping
Enantioselective synthesis of <i>Iboga</i> alkaloids and vinblastine <i>via</i> rearrangements of quaternary ammoniums.
Chemical science, 2016, 7, 5530-5536
1554492 CIFC70 H56 Ag5 Cl2 N6 P4A e a 227.38; 26.9; 24.03
90; 90; 90
17699Zhao, Mingzhu; Cai, Juewang; Zhao, Xiaoming
Silver-promoted selective fluorination of 2-aminopyrimidines: synthesis of 5-fluoro-2-aminopyrimidine derivatives
Organic Chemistry Frontiers, 2019, 6, 426
1556254 CIFC16 H30 O3 Si2A e a 230.9982; 11.381; 11.1291
90; 90; 90
3926.24Bender, Tobias; Loits, Darran; White, Jonathan M.; Rizzacasa, Mark A.
Synthesis of the C1-C18 fragment of rhizopodin: late-state introduction of the oxazole.
Organic letters, 2014, 16, 1450-1453
1556859 CIFC15 H16 N2 O2A e a 211.4176; 13.5604; 16.3722
90; 90; 90
2534.9Wen, Jin; Turowski, Michał; Dron, Paul I.; Chalupský, Jakub; Grotjahn, Robin; Maier, Toni M.; Fatur, Steven M.; Havlas, Zdeněk; Johnson, Justin C.; Kaupp, Martin; Michl, Josef
Electronic States of 2,3-Diamino-1,4-naphthoquinone and Its N-Alkylated Derivatives
The Journal of Physical Chemistry C, 2019
1558646 CIFC45.5 H56 Al F3 N2A e a 225.104; 18.4374; 17.7897
90; 90; 90
8234Rekhroukh, Feriel; Chen, Wenyi; Brown, Ryan; White, Andrew J. P.; Crimmin, Mark Richard
Palladium-Catalysed C‒F Alumination of Fluorobenzenes: Mechanistic Diversity and Origin of Selectivity
Chemical Science, 2020
1559826 CIFC104 H100 Ag2 B2 N8A e a 28.9095; 41.3302; 26.6661
90; 90; 90
9819.3Bai, Sha; Ma, Li-Li; Yang, Tao; Wang, Fang; Wang, Li-Feng; Hahn, F. Ekkehardt; Wang, Yao-Yu; Han, Ying-Feng
Supramolecular-induced regiocontrol over the photochemical [4 + 4] cyclodimerization of NHC- or azole-substituted anthracenes.
Chemical science, 2020, 12, 2165-2171
1560680 CIFGa S9 Sb Y4A e a 213.48; 13.79; 13.99
90; 90; 90
2600.6Wang, Yue; Zou, Xiaochuan; Feng, Xia; Shi, Yongfang; Wu, Liming
Quaternary non-centrosymmetric sulfide Y 4 GaSbS 9 : Syntheses, structures, optical properties and theoretical studies
Journal of Solid State Chemistry, 2017, 245, 110-114
1561546 CIFCe4 Ga S9 SbA e a 213.8834; 14.3004; 14.4102
90; 90; 90
2861Zhao, Hua-Jun
Centrosymmetry vs noncentrosymmetry in La2Ga0.33SbS5 and Ce4GaSbS9 based on the interesting size effects of lanthanides: Syntheses, crystal structures, and optical properties
Journal of Solid State Chemistry, 2016, 237, 99-104
1561617 CIFC20 H19 Cd1.5 N4 O10 SA e a 214.373; 38.22; 9.0099
90; 90; 90
4949.5Ren, Yixia; Chai, Hongmei; Tang, Long; Hou, Xiangyang; Wang, Jijiang
Structural diversity and fluorescence properties of three 2-sulfoterephthalate CdII/ZnII coordination polymers employing 1,4-bisbenzimidazole
Journal of Solid State Chemistry, 2016, 234, 103-109
1561713 CIFC32 H27 N O5 ZnA e a 215.6909; 43.795; 7.7177
90; 90; 90
5303.5Li, Liang; Wang, Zihao; Chen, Qiang; Zhou, Xinhui; yang, Tao; Zhao, Qiang; Huang, Wei
Coordination polymers assembled from semirigid fluorene-based ligand: A couple of enantiomers
Journal of Solid State Chemistry, 2015, 231, 47-52
1563936 CIFC32 H22 N4 O4 ZnA e a 215.9969; 21.6823; 7.5937
90; 90; 90
2633.9Bejan, Dana; Bahrin, Lucian Gabriel; Shova, Sergiu; Sardaru, Monica; Clima, Lilia; Nicolescu, Alina; Marangoci, Narcisa; Lozan, Vasile; Janiak, Christoph
Spontaneous resolution of non-centrosymmetric coordination polymers of zinc(II) with achiral imidazole-biphenyl-carboxylate ligands
Inorganica Chimica Acta, 2018, 482, 275-283
1563988 CIFC40 H30 Cd N2 O4A e a 210.9938; 25.635; 11.8497
90; 90; 90
3339.6Marandi, Farzin; Moeini, Keyvan; Alizadeh, Fereshteh; Mardani, Zahra; Quah, Ching Kheng; Loh, Wan-Sin; Woollins, J. Derek
Treatment of cadmium(II) and zinc(II) with N2-donor linkages in presence of β-diketone ligand; supported by structural, spectral, theoretical and docking studies
Inorganica Chimica Acta, 2018, 482, 717-725
1564008 CIFC36 H27 N12 O12 Zn2A e a 214.82; 32.601; 19.2529
90; 90; 90
9302Li, Ling; Deng, Zhao-Yang; Xie, Xin; Zou, Ji-Yong; You, Sheng-Yong; Chen, Kai-Hong; Le, Jin-Feng
A luminescent zinc(II) coordination polymer as a highly selective and sensitive chemosensor for Fe(III) cation and Cr(VI) anions detection in aqueous solution
Inorganica Chimica Acta, 2020, 513, 119940
1564544 CIFC4 H4 B K O12A e a 211.0579; 11.1695; 9.0504
90; 90; 90
1117.83TOMBUL, Mustafa; TÜRKMENOGLU, Elmas; SAHIN, Onur
Unprecedented Formation of Potassium Borate Based Carbonate from Chloral Hydrate, Potassium Carbonate and Boric Acid
X-ray Structure Analysis Online, 2021, 37, 45-47
1565426 CIFC16 H22 B9 N OA e a 212.6535; 21.2265; 15.7104
90; 90; 90
4219.6Cao, Hou-Ji; Wei, Xing; Sun, Fangxiang; Zhang, Xiaolei; Lu, Changsheng; Yan, Hong
Metal-catalyzed B–H acylmethylation of pyridylcarboranes: access to carborane-fused indoliziniums and quinoliziniums
Chemical Science, 2021
1565797 CIFC42 H39 Cu N2 O11A e a 211.1083; 39.2626; 8.5567
90; 90; 90
3731.9Azmi, Nurul I.; Zhan, Shun-Ze; Li, Jing-Hong; Razali, Mohd. R.
Metal complexes based on substituted aliphatic acid derived from a Diels-Alder adduct: Synthesis and potential ratiometric luminescent temperature sensor of d10 complex
Inorganica Chimica Acta, 2019, 498, 119167
1566057 CIFC20 H12 Co N Na O7A e a 227.1599; 26.0222; 6.0047
90; 90; 90
4243.9Yin, Meng-Ru; Yan, Qing-Qing; Li, Bin; Yong, Guo-Ping
Syntheses, structures, luminescence and CO2 gas adsorption properties of four three-dimensional heterobimetallic metal–organic frameworks
Journal of Solid State Chemistry, 2022, 305, 122672
1566058 CIFC20 H12 N Na Ni O7A e a 227.0821; 25.8325; 5.97853
90; 90; 90
4182.57Yin, Meng-Ru; Yan, Qing-Qing; Li, Bin; Yong, Guo-Ping
Syntheses, structures, luminescence and CO2 gas adsorption properties of four three-dimensional heterobimetallic metal–organic frameworks
Journal of Solid State Chemistry, 2022, 305, 122672
2020381 CIFB5 H8 O12 RbA e a 211.302; 10.962; 9.335
90; 90; 90
1156.54Behm, H.
Rubidium Pentaborate Tetrahydrate, Rb (B5 O6 (O H)4) (H2 O)2
Acta Crystallographica C (39,1983-), 1984, 40, 217-220
2106226 CIFC H3 Na2 O6A e a 29.224; 15.805; 6.747
90; 90; 90
983.614Adams, J.M.; Pritchard, R.G.
The crystal structure of sodium percarbonate: An unusual layered solid
Acta Crystallographica B (24,1968-38,1982), 1977, 33, 3650-3653
2243731 CIF
HKL
Paper
C26 H22 Cd N8 O4A e a 212.6654; 17.6394; 10.888
90; 90; 90
2432.49Yang, Ping; Xie, Xiao-Bao; Shi, Qing-Shan
Crystal structure of bis{2-hydroxy-<i>N</i>'-[1-(pyrazin-2-yl)ethylidene]benzohydrazidato}cadmium(II)
Acta Crystallographica Section E, 2021, 77, 153-157
2244196 CIF
HKL
Paper
C38 H38 Fe N12 O2A e a 212.6854; 26.315; 10.6511
90; 90; 90
3555.5Znovjyak, Kateryna; Fritsky, Igor O.; Sliva, Tatiana Y.; Amirkhanov, Vladimir M.; Malinkin, Sergey O.; Shova, Sergiu; Seredyuk, Maksym
Crystal structure of bis{3-(3,4-dimethylphenyl)-5-[6-(1<i>H</i>-pyrazol-1-yl)pyridin-2-yl]-4<i>H</i>-1,2,4-triazol-4-ido}iron(II) methanol disolvate
Acta Crystallographica Section E, 2022, 78
2311212 CIF
Paper
C12 H16 Cl2 N4 O4 S2 ZnA e a 27.7957; 27.916; 8.2701
90; 90; 90
1799.8Benmebarek, Sabrina; Boudraa, Mhamed; Bouacida, Sofiane; Merazig, Hocine; Dénès, George
Bis(4-amino-benzene-sulfonamide-κN (4))di-chlorido-zinc.
Acta crystallographica. Section E, Structure reports online, 2014, 70, m28-9
2311292 CIF
Paper
C7 H10 N O1.5A e a 212.4859; 14.3697; 7.732
90; 90; 90
1387.3Nguyen, Dalena M.; Desikan, Vasumathi; Golen, James A.; Manke, David R.
Crystal structure of 2,6-dimethyl-4-pyridone hemihydrate.
Acta crystallographica. Section E, Crystallographic communications, 2015, 71, o533
2311312 CIFC14 H13 N O3A e a 215.337; 21.94; 6.808
90; 90; 90
2290.8Gomes, Ligia R.; Low, John Nicolson; Cagide, Fernando; Gaspar, Alexandra; Borges, Fernanda
A comparison of the structures of some 2- and 3-substituted chromone derivatives: a structural study on the importance of the secondary carboxamide backbone for the inhibitory activity of MAO-B.
Acta crystallographica. Section E, Crystallographic communications, 2015, 71, 1270-1277
2311859 CIF
Paper
C17 H10 O S2A e a 218.2186; 20.0166; 7.2534
90; 90; 90
2645.13Katzsch, Felix; Gruber, Tobias; Weber, Edwin
Crystal structures of functional building blocks derived from bis(benzo[b]thiophen-2-yl)methane.
Acta crystallographica. Section C, Structural chemistry, 2016, 72, 679-684
2311868 CIFC28 H28 F6 Li N4 PA e a 224.725; 14.7026; 15.8325
90; 90; 90
5755.5Jalil, AbdelAziz; Clymer, Rebecca N.; Hamilton, Clifton R.; Vaddypally, Shivaiah; Gau, Michael R.; Zdilla, Michael J.
Structure of salts of lithium chloride and lithium hexafluorophosphate as solvates with pyridine and vinylpyridine and structural comparisons: (C<sub>5</sub>H<sub>5</sub>N)LiPF<sub>6</sub>, [p-(CH<sub>2</sub>=CH)C<sub>5</sub>H<sub>4</sub>N]LiPF<sub>6</sub>, [(C<sub>5</sub>H<sub>5</sub>N)LiCl]<sub>n</sub>, and [p-(CH<sub>2</sub>=CH)C<sub>5</sub>H<sub>4</sub>N]<sub>2</sub>Li(μ-Cl)<sub>2</sub>Li[p-(CH<sub>2</sub>=CH)C<sub>5</sub>H<sub>4</sub>N]<sub>2</sub>.
Acta crystallographica. Section C, Structural chemistry, 2017, 73, 264-269
3500083 CIF
HKL
C24 H52 I NA e a 210.0773; 10.0124; 26.219
90; 90; 90
2645.4Thierry Maris
Tetrahexylammonium Iodide
Personal communication to COD, 2019
3500084 CIF
HKL
C28 H60 Br NA e a 29.787; 9.7825; 31.3951
90; 90; 90
3005.8Thierry Maris
Tetraheptylammonium bromide
Personal communication to COD, 2019
4003704 CIFBa F2 Mo2 O10 Se2A e a 212.3556; 11.0024; 7.2861
90; 90; 90
990.48Liang, Ming-Li; Ma, Yun-Xiang; Hu, Chun-Li; Kong, Fang; Mao, Jiang-Gao
Ba(MoO2F)2(QO3)2 (Q = Se, Te): Partial Fluorination of MoO6 Octahedra Enabling Two Polar Solids with Strong and Phase Matchable SHG Response
Chemistry of Materials, 2020, 32, 9688-9695
4003705 CIFBa F2 Mo2 O10 Te2A e a 212.5605; 11.0264; 7.2858
90; 90; 90
1009.06Liang, Ming-Li; Ma, Yun-Xiang; Hu, Chun-Li; Kong, Fang; Mao, Jiang-Gao
Ba(MoO2F)2(QO3)2 (Q = Se, Te): Partial Fluorination of MoO6 Octahedra Enabling Two Polar Solids with Strong and Phase Matchable SHG Response
Chemistry of Materials, 2020, 32, 9688-9695
4004025 CIFHg3 P2 S8A e a 216.52; 8.223; 9.293
90; 90; 90
1262Chu, Yu; Wang, Peng; Zeng, Hao; Cheng, Shichao; Su, Xin; Yang, Zhihua; Li, Junjie; Pan, Shilie
Hg3P2S8: A New Promising Infrared Nonlinear Optical Material with a Large Second-Harmonic Generation and a High Laser-Induced Damage Threshold
Chemistry of Materials, 2021, 33, 6514-6521
4021104 CIFC18 H16A e a 210.625; 17.084; 7.5931
90; 90; 90
1378.2Gon-Ann Lee; Chih-Yi Chang
Novel Ene Trimerization of 1-Phenylcyclopropene
Journal of Organic Chemistry, 2004, 69, 8949-8951
4033826 CIFC17 H22 N2 O4 S2A e a 212.1657; 17.8449; 8.3153
90; 90; 90
1805.22Taschner, Ian S.; Walker, Tia L.; DeHaan, Hunter S.; Schrage, Briana R.; Ziegler, Christopher J.; Taschner, Michael J.
Synthesis, Characterization, and Copper(II) Chelates of 1,11-Dithia-4,8-diazacyclotetradecane.
The Journal of organic chemistry, 2019, 84, 11091-11102
4036001 CIFC32 H20 Br2 O2A e a 211.2662; 15.6756; 14.1746
90; 90; 90
2503.3Gawade, Prashant M.; Khose, Vaibhav N.; Badani, Purav M.; Hasan, Mohammed; Kaabel, Sandra; Mobin, Shaikh M.; Borovkov, Victor; Karnik, Anil V.
Benzyne-Mediated Nonconcerted Pathway toward Synthesis of Sterically Crowded [5]- and [7]Oxahelicenoids, Stereochemical and Theoretical Studies, and Optical Resolution of Helicenoids.
The Journal of organic chemistry, 2019, 84, 860-868
4061840 CIFC8 H20 N2 O2 SnA e a 211.7705; 10.1142; 10.061
90; 90; 90
1197.8Zemlyansky, Nikolay N.; Borisova, Irina V.; Kuznetsova, Marianna G.; Khrustalev, Victor N.; Ustynyuk, Yuri A.; Nechaev, Mikhael S.; Lunin, Valery V.; Barrau, Jacques; Rima, Ghassoub
New Stable Germylenes, Stannylenes, and Related Compounds. 1. Stable Germanium(II) and Tin(II) Compounds M(OCH~2~CH~2~NMe~2~)~2~ (M = Ge, Sn) with Intramolecular Coordination Metal–Nitrogen Bonds. Synthesis and Structure
Organometallics, 2003, 22, 1675-1681
4062039 CIFC64 H80 Fe4 N8 O2A e a 220.552; 19.537; 14.2842
90; 90; 90
5735.4Organometallics, 2003
4062040 CIFC64 H80 Co2 Fe2 N8 O2A e a 220.78; 19.5453; 14.2942
90; 90; 90
5805.6Organometallics, 2003
4065373 CIFB5 H12 N O12A e a 211.304; 11.02; 9.152
90; 90; 90
1140.1Fortman, George C.; Slawin, Alexandra M. Z.; Nolan, Steven P.
Highly Active Iridium(III)‒NHC System for the Catalytic B‒N Bond Activation and Subsequent Solvolysis of Ammonia‒Borane
Organometallics, 2011, 30, 5487
4066662 CIFC18 H3 B F12A e a 28.9262; 17.7039; 10.453
90; 90; 90
1651.87Ullrich, Matthias; Lough, Alan J.; Stephan, Douglas W.
Dihydrogen Activation by B(p-C6F4H)3and Phosphines
Organometallics, 2010, 29, 3647
4074421 CIFC16 H34 Cl2 N4 O2 SiA e a 28.994; 21.354; 11.089
90; 90; 90
2129.7Gostevskii, Boris; Zamstein, Noa; Korlyukov, Alexander A.; Baukov, Yuri I.; Botoshansky, Mark; Kaftory, Menahem; Kocher, Nikolaus; Stalke, Dietmar; Kalikhman, Inna; Kost, Daniel
Donor-Stabilized Silyl Cations. 11. Bis-Zwitterionic Penta- and Hexacoordinate Silicon Dichelate Complexes Derived from (ClCH2)2SiCl2through Double Internal Displacement of Chloride1
Organometallics, 2006, 25, 5416
4087434 CIFC24 H38 F6 Fe2 P S3A e a 218.018; 20.18; 15.868
90; 90; 90
5770Li, Ying; Zhang, Yahui; Yang, Dawei; Li, Yang; Sun, Puhua; Wang, Baomin; Qu, Jingping
Synthesis and Reactivity of Thioether-Dithiolate-Bridged Multi-iron Complexes
Organometallics, 2015, 34, 1661
4088708 CIFC36 H47.5 Ir N P2A e a 216.455; 28.172; 28.44
90; 90; 90
13184Vilanova, Sean P.; Iluc, Vlad M.
Aryl and Benzyl C‒H Activation of N-Substituted PNP Ligands
Organometallics, 2016, 35, 2110
4089688 CIFC27 H28 Cl N O5 Ru SA e a 217.094; 17.4204; 17.4423
90; 90; 90
5194Aman, Farhana; Hanif, Muhammad; Siddiqui, Waseeq Ahmad; Ashraf, Adnan; Filak, Lukas K.; Reynisson, Jóhannes; Söhnel, Tilo; Jamieson, Stephen M. F.; Hartinger, Christian G.
Anticancer Ruthenium(η6-p-cymene) Complexes of Nonsteroidal Anti-inflammatory Drug Derivatives
Organometallics, 2014, 33, 5546
4110987 CIFC120 H160 Al6 Cl12 N4 O22A e a 227.854; 25.16; 18.562
90; 90; 90
13008Weiping Su; Youngjo Kim; Arkady Ellern; Ilia A. Guzei; John G. Verkade
Facile Synthesis of Monomeric Alumatranes
Journal of the American Chemical Society, 2006, 128, 13727-13735
4118230 CIFC78 H102 Co3 N13 O2A e a 229.641; 22.626; 10.566
90; 90; 90
7086Julia Kozhukh; Stephen J. Lippard
Influence of Tetraazamacrocyclic Ligands on the Nitric Oxide Reactivity of their Cobalt(II) Complexes
Journal of the American Chemical Society, 2012, 134, 11120-11123

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