Crystallography Open Database

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1570735 CIFC6 H10 Ge I4 N2P c a 2117.9943; 10.2787; 8.054
90; 90; 90		1489.65Morteza Najarian, Amin; Dinic, Filip; Chen, Hao; Sabatini, Randy; Zheng, Chao; Lough, Alan J.; Maris, Thierry; Saidaminov, Makhsud I.; Garcia de Arquer, F. Pelayo; Voznyy, Oleksandr; Hoogland, Sjoerd; Sargent, Edward H.
Homomeric Chains of intermolecular bonds scaffold octahedral germanium perovskites
Nature, 2023, 620, 328-335
1570903 CIFC35 H37 Cl N O7 P PdP c a 2119.569; 9.821; 17.575
90; 90; 90		3377.7Bortolamiol, Enrica; Botter, Eleonora; Cavarzerani, Enrico; Mauceri, Matteo; Demitri, Nicola; Rizzolio, Flavio; Visentin, Fabiano; Scattolin, Thomas
Rational Design of Palladium(II) Indenyl and Allyl Complexes Bearing Phosphine and Isocyanide Ancillary Ligands with Promising Antitumor Activity.
Molecules (Basel, Switzerland), 2024, 29, 345
1570908 CIFC35 H37 Cl N O7 P PdP c a 2119.544; 9.842; 17.561
90; 90; 90		3377.9Bortolamiol, Enrica; Botter, Eleonora; Cavarzerani, Enrico; Mauceri, Matteo; Demitri, Nicola; Rizzolio, Flavio; Visentin, Fabiano; Scattolin, Thomas
Rational Design of Palladium(II) Indenyl and Allyl Complexes Bearing Phosphine and Isocyanide Ancillary Ligands with Promising Antitumor Activity.
Molecules (Basel, Switzerland), 2024, 29, 345
1571068 CIF
Paper		C14 H12 O4P c a 2113.7387; 20.547; 8.4283
90; 90; 90		2379.2Moodley, Cresten; Muller, Alfred; Belay, Yonas H.
Prop-2-ynyl 3-methoxy-4-(prop-2-ynyloxy)benzoate
IUCrData, 2024, 9, x240163
1571312 CIF
Paper		C50 H56 F12 N10 O3 P2 RuP c a 2126.718; 9.8834; 20.648
90; 90; 90		5452.4Althubyani, Layla M.; MacLean, Brian J.; Robertson, Katherine N.; Aquino, Manuel A.S.
Bis[2,6-bis(1H-benzimidazol-2-yl)pyridine]ruthenium(II) bis(hexafluoridophosphate) diethyl ether trisolvate
IUCrData, 2024, 9, x240269
1572038 CIFC29 H36 N P3P c a 2115.6132; 12.7998; 26.6995
90; 90; 90		5335.8Nascimento, Mitchell A.; LaPierre, Etienne A.; Patrick, Brian O.; Watson, Jade E. T.; Watanabe, Lara; Rawson, Jeremy; Hering-Junghans, Christian; Manners, Ian
1,3-Dipolar cyclisation reactions of nitriles with sterically encumbered cyclic triphosphanes: synthesis and electronic structure of phosphorus-rich heterocycles with tunable colour.
Chemical science, 2024, 15, 12006-12016
1572081 CIFC36 H21 N S2P c a 2119.1082; 3.94; 32.2145
90; 90; 90		2425.3Huang, Wenbin; Zhu, Yuxin; Xie, Xinwei; Tang, Guanqun; Zhou, Kang; Song, Lijuan; He, Zikai
Utilizing weakly donor-acceptor ternary π-conjugated architecture to achieve single-component white luminescence and stimulus-responsive room-temperature phosphorescence.
Chemical science, 2024, 15, 12316-12325
1572121 CIFC17 H35 Fe N3 O S2P c a 2119.3307; 12.1908; 9.1228
90; 90; 90		2149.85Lundahl, Maike N.; Greiner, Maria B.; Piquette, Marc C.; Gannon, Paige M.; Kaminsky, Werner; Kovacs, Julie A.
Exploring the influence of H-bonding and ligand constraints on thiolate ligated non-heme iron mediated dioxygen activation.
Chemical science, 2024, 15, 12710-12720
1572172 CIFC22 H36 B2 F6 N6 O2 ZnP c a 2117.1147; 9.0627; 16.9949
90; 90; 90		2636Sire, Charline; Meneyrol, Vincent; Saffon-Merceron, Nathalie; Terreno, Enzo; Garello, Francesca; Tei, Lorenzo; Jestin, Emmanuelle; Tripier, Raphaël; Troadec, Thibault
A versatile fluorinated azamacrocyclic chelator enabling <sup>18</sup>F PET or <sup>19</sup>F MRI: a first step towards new multimodal and smart contrast agents.
Chemical science, 2024, 15, 13550-13557
1572408 CIFC5 H13 Br4 Cl Ga NP c a 2114.0655; 7.6705; 13.2164
90; 90; 90		1425.91Wang, Bin; Li, Zhirui; Tang, Zhengxiao; Zhao, Haixia; Long, Lasheng; Zheng, Lansun
Achievement of a giant electromechanical conversion coefficient in a molecule-based ferroelectric.
Chemical science, 2024, 15, 15192-15197
1572436 CIFC42 H38 Co F12 N2 O P4P c a 2115.4595; 14.3076; 18.6069
90; 90; 90		4115.6Miller, Justin D.; Walsh, Mitchell M.; Lee, Kyounghoon; Moore, Curtis E.; Thomas, Christine M.
Hydrogen atom abstraction as a synthetic route to a square planar Co<sup>II</sup> complex with a redox-active tetradentate PNNP ligand.
Chemical science, 2024, 15, 15311-15320
1572504 CIFC76 H84 Cu14 F12 N2 O12P c a 2113.0606; 23.9965; 28.2045
90; 90; 90		8839.5Liu, Zheng; Fang, Jun-Jie; Wang, Zhi-Yi; Xie, Yun-Peng; Lu, Xing
Structural diversity of copper(i) alkynyl cluster-based coordination polymers utilizing bifunctional pyridine carboxylic acid ligands
Nanoscale, 2024, 16, 17817-17824
1572584 CIFC20 H22 Cl O3 PP c a 2116.2107; 16.3358; 7.1968
90; 90; 90		1905.82Thijssen, Quinten; Carroll, Joshua A.; Feist, Florian; Beil, Andreas; Grützmacher, Hansjörg; Wegener, Martin; Van Vlierberghe, Sandra; Barner-Kowollik, Christopher
Beyond absorption maxima: the impact of wavelength-resolved photochemistry on materials science.
Materials horizons, 2024, 11, 6184-6191
1572820 CIFN O6 Sb TeP c a 217.6159; 8.6763; 7.9574
90; 90; 90		525.81Zhang, Bo; Hu, Chun-Li; Mao, Jiang-Gao; Kong, Fang
Fully tricoordinated assembly unveils a pioneering nonlinear optical crystal (SbTeO<sub>3</sub>)(NO<sub>3</sub>).
Chemical science, 2024, 15, 18549-18556
1572991 CIF
Paper		C12 H17 N3P c a 217.929; 15.3027; 10.0486
90; 90; 90		1219.25Khamrang, Themmila; Kannan, A.; Hemamalini, Madhukar; Tahir, Muhammad Nawaz; Antony, G. Jerald Maria; Saravanan, Dhandayutham
(1H-Benzodiazol-2-ylmethyl)diethylamine
IUCrData, 2024, 9, x241006
1573059 CIFBr Ga2 O9 Te3P c a 2116.0138; 7.0036; 8.4023
90; 90; 90		942.35Zhou, Dan-Dan; Hu, Chun-Li; Zhang, Xin-Wei; Mao, Jiang-Gao; Kong, Fang
Noncentrosymmetric tellurite halides created by a depolymerization strategy: toward strong SHG intensity and wide bandgap.
Chemical science, 2024, 15, 19920-19927
1573060 CIFAl2 Br O9 Te3P c a 2115.7796; 6.8824; 8.2042
90; 90; 90		890.99Zhou, Dan-Dan; Hu, Chun-Li; Zhang, Xin-Wei; Mao, Jiang-Gao; Kong, Fang
Noncentrosymmetric tellurite halides created by a depolymerization strategy: toward strong SHG intensity and wide bandgap.
Chemical science, 2024, 15, 19920-19927
1573061 CIFCl Ga2 O9 Te3P c a 2115.7196; 6.9503; 8.354
90; 90; 90		912.72Zhou, Dan-Dan; Hu, Chun-Li; Zhang, Xin-Wei; Mao, Jiang-Gao; Kong, Fang
Noncentrosymmetric tellurite halides created by a depolymerization strategy: toward strong SHG intensity and wide bandgap.
Chemical science, 2024, 15, 19920-19927
1573062 CIFAl2 Cl O9 Te3P c a 2115.5617; 6.8243; 8.1594
90; 90; 90		866.51Zhou, Dan-Dan; Hu, Chun-Li; Zhang, Xin-Wei; Mao, Jiang-Gao; Kong, Fang
Noncentrosymmetric tellurite halides created by a depolymerization strategy: toward strong SHG intensity and wide bandgap.
Chemical science, 2024, 15, 19920-19927
1573063 CIFBr0.5 Cl0.5 Ga2 O9 Te3P c a 2115.8664; 6.9672; 8.3796
90; 90; 90		926.32Zhou, Dan-Dan; Hu, Chun-Li; Zhang, Xin-Wei; Mao, Jiang-Gao; Kong, Fang
Noncentrosymmetric tellurite halides created by a depolymerization strategy: toward strong SHG intensity and wide bandgap.
Chemical science, 2024, 15, 19920-19927
1573072 CIFC32 H20 F18 N2P c a 2137.282; 7.7234; 10.7769
90; 90; 90		3103.1Wang, leibing; Feng, Zhongyu; Luo, Zhen; Guo, Zihao; Wang , Jieping; Yi, WenBin
Direct synthesis of N-perfluoro-tert-butyl secondary amines from N-trifluoromethyl secondary amines
Chemical Science, 2024
1573604 CIFC28 H44 N2 O6P c a 2121.69; 6.077; 22.48
90; 90; 90		2963Roy, Nabanita; Ghosh, Subhajit; Dutta, Abhishek; Dastidar, Parthasarathi
Designing anti-bacterial supramolecular gels from primary ammonium dicarboxylate (PAD) salts for self-delivery applications.
Faraday discussions, 2025, 260, 283-309
1573813 CIFC37 H29 In N2 O6 S6P c a 2128.2437; 17.5038; 14.8073
90; 90; 90		7320.3Pratap, Rajesh; Sahani, Raj Kumar; Maddeshiya, Tarkeshwar; Tripathi, Himanshu Shekhar; Pandey, Mrituanjay D.; Bhattacharya, Subrato
Synthesis and characterization of In(III) <i>S</i>-thiobenzoylthioglycolate complexes and their catalytic applications in CO<sub>2</sub> fixation and multicomponent synthetic reactions.
Dalton transactions (Cambridge, England : 2003), 2025, 54, 4518-4529
1573994 CIFC55 H57 Co F3 N2 O2 P3P c a 2124.0754; 12.3634; 34.026
90; 90; 90		10128Fitzsimmons, Matthew C.; Seith, Maria C.; Moore, Curtis E.; Thomas, Christine M.
Efficient and selective hydroboration of alkenes catalyzed by an air-stable (PP<sup>CF3</sup>P)CoI<sub>2</sub> precatalyst.
Chemical science, 2025, 16, 5717-5725
1574040 CIFC20 H17 Cl N2 O3P c a 217.6916; 5.838; 40.645
90; 90; 90		1825.11Tian, Jiabao; Ling, Jiahao; Wang, Yanan; Zhou, Lei
Blue light-induced diazo cross-coupling: synthesis of allyldiazo compounds through reshuffling of functionalities.
Chemical science, 2025, 16, 5701-5706
1574058 CIFC33 H34 Cr O4 P2P c a 2120.1424; 10.949; 13.4777
90; 90; 90		2972.36Zhao, Xing; Xie, Haojie; Zuo, Jing; Wang, Jihe; Zhao, Mei-Xin; Zhang, Jun
PCCP ligands with a semi-rigid backbone for chromium-catalyzed selective ethylene tri-/tetramerization
Catalysis Science & Technology, 2025, 15, 2713-2721
1574203 CIFC32 H32 F3 O4 P SP c a 2117.014; 9.10342; 18.838
90; 90; 90		2917.73Curran, Dara T.; Szydło, Marcin; Müller-Bunz, Helge; Nikitin, Kirill; Byrne, Peter A.
Direct synthesis of ethers from alcohols & aldehydes enabled by an oxocarbenium ion interception strategy
Chemical Science, 2025, 16, 6991-7003
1574222 CIFC24 H26 N4 PtP c a 2126.4912; 11.0501; 22.145
90; 90; 90		6482.5Dang, Vinh Q.; Jiang, Chenggang; Teets, Thomas S.
Enhanced blue phosphorescence in platinum acetylide complexes via a secondary heavy metal and anion-controlled aggregation
Chemical Science, 2025, 16, 7302-7310
1574252 CIFC14 H13 B N2P c a 2123.6005; 6.8997; 14.1673
90; 90; 90		2306.95Wüst, Leonie; Chorbacher, Johannes; Wellnitz, Tim; Nees, Samuel; Helten, Holger; Braunschweig, Holger
Synthetic access to organyl-substituted 1,2,3-benzodiazaborines with turn-on fluorescence activity
Chemical Science, 2025, 16, 7284-7293
1574889 CIFC136 H120 Cl12 F12 K2 O16 P2P c a 2122.914; 23.096; 25.886
90; 90; 90		13699Hu, Yaning; Li, Tong; Su, Taotao; Shi, Wudi; Yu, Yabing; Li, Beibei; Li, Meng-Hua; Zhang, Sheng; Xu, Yuan-Qing; Liu, Qi; Wu, Di; Xu, Youzhi
Crown ether-cycloparaphenylene hybrid multimacrocycles: insights into supramolecular gas sensing and biological potential.
Chemical science, 2025, 16, 13115-13121
1575226 CIFC44 H78 Ba Fe2 O6 P10P c a 2127.7184; 40.4538; 20.3254
90; 90; 90		22791.2Adlbert, Lukas; Weber, Martin; Riesinger, Christoph; Seidl, Michael; Scheer, Manfred
A simple synthesis of group 2 anthracenides and their use as reducing agents for polypnictogen ligand complexes.
Chemical science, 2025, 16, 15446-15454
1575263 CIFC20 H21 N O4P c a 2117.72; 5.998; 33.06
90; 90; 90		3514Vinod, Kavya; Noushad, Najuma; Tanaka, Hidetoshi; Mohan, Nitha; Kokado, Yuya; Tomiya, Daiki; Kobori, Yasuhiro; Hariharan, Mahesh
Aggregation-assisted energy gap modulation controls delayed emission in hybrid charge-transfer emitters.
Chemical science, 2025, 16, 15546-15554
1575300 CIFC70 H86 Ga2 N2 P2P c a 2114.0253; 16.5037; 26.1487
90; 90; 90		6052.62Schwamm, Ryan J.; Bhide, Malavika A.; Nichol, Gary S.; Cowley, Michael J.
Reversible addition of ethene to gallium(i) monomers and dimers.
Chemical science, 2025, 16, 13333-13344
1575344 CIFC17 H28 Cl2 F N O9P c a 2115.889; 18.3681; 15.115
90; 90; 90		4411.3Liu, Feiyan; Wu, Yaozhen; Chen, Guoyong; Yan, Guobing; Li, Xiancai; Wei, Zhenhong
Benzylamine cation-directed introduction of a polar structure in a stator-rotor crown ether system.
Chemical communications (Cambridge, England), 2025, 61, 13928-13931
1575677 CIFC6 H10 B I5 SiP c a 2115.8306; 7.30808; 13.7822
90; 90; 90		1594.48Heller, Jan; Buch, Christoph D.; Virovets, Alexander V.; Peresypkina, Eugenia; Lerner, Hans-Wolfram; Fantuzzi, Felipe; Wagner, Matthias
Synthesis of perhalogenated silylboranes (X = Cl, I) and their application in regiodivergent alkene silaboration.
Chemical science, 2025, 16, 20329-20343
1575730 CIFC14 H12 N2 O4 SeP c a 2123.838; 4.4908; 13.269
90; 90; 90		1420.5Roy, Biswajit; Das, Eshani; Shieh, Meg; Ogata, Seiryo; Jung, Minkyung; Fujita, Hiroaki; Zhang, Sen; Robinson, Jerome R.; Akaike, Takaaki; Xian, Ming
Light responsive hydrogen selenide (H<sub>2</sub>Se)/hydrogen diselenide (H<sub>2</sub>Se<sub>2</sub>) donors: applied for protein <i>S</i>-selenylation on PRDX6.
Chemical science, 2025, 16, 19178-19186
1575792 CIFC90 H91 B Co F24 Ge N3 P SiP c a 2132.5; 19.92; 28.05
90; 90; 90		18160Schulz, Annika; Heinz, Myron; Holthausen, Max C.; Hadlington, Terrance J.
The path to an open-shell metallo-germylene: direct ligation, or reduction and metathesis?
Chemical science, 2025, 16, 20265-20274
1575799 CIFC31 H53 N4 Nd Si4P c a 2112.9276; 16.4136; 16.8458
90; 90; 90		3574.48Walker, Joseph W.; Chowdhury, Tajrian; Rosair, Georgina M.; Farnaby, Joy H.; Mansell, Stephen M.; McIntosh, Ruaraidh D.
Heteroleptic tethered NHC rare earth initiators for the ring opening polymerisation of <i>rac</i>-lactide.
Dalton transactions (Cambridge, England : 2003), 2025, 54, 14937-14946
1575800 CIFC31 H53 La N4 Si4P c a 2112.9434; 16.4994; 16.884
90; 90; 90		3605.72Walker, Joseph W.; Chowdhury, Tajrian; Rosair, Georgina M.; Farnaby, Joy H.; Mansell, Stephen M.; McIntosh, Ruaraidh D.
Heteroleptic tethered NHC rare earth initiators for the ring opening polymerisation of <i>rac</i>-lactide.
Dalton transactions (Cambridge, England : 2003), 2025, 54, 14937-14946
1576266 CIFC30 H24 O4P c a 2115.7797; 11.4128; 12.1013
90; 90; 90		2179.33Zou, Bo; Chen, Xiaolin; Liu, Haoran; Wen, Sijie; Huang, Jieqing; Wei, Hengshan; Huang, Jinqing; Gu, Yu-Cheng; Xu, Bingjia; Fan, Jun; Jiang, Hua-Wei
Macrocyclic Geminal Diols: Synthesis, Structures, Stability and Photophysical Properties
Chemical Science, 2025
1576321 CIFC39 H44 F6 P2P c a 2138.743; 18.182; 9.838
90; 90; 90		6930Maity, Manik Lal; Chandra, Sayan; Mahato, Samyadeb; Bandyopadhyay, Subhajit
Installation of cationic phosphorus on dimethyldihydropyrene photoswitches: expanding the atomic repertoire towards far-red photoswitching in water.
Chemical science, 2025, 16, 21991-22001
2000261 CIF
Paper		C10 H14 F3 N O3 SP c a 219.324; 12.038; 11.252
90; 90; 90		1263Tinant, B.; Declercq, J.-P.; Maliverney, C.; Viehe, H. G.
5-Methyl-4-(1-piperidyl)-5-trifluoromethyl-1,2-oxathiole
Acta Crystallographica Section C, 1991, 47, 2000-2002
2000285 CIF
Paper		C31 H41 N O3P c a 2110.397; 23.018; 11.667
90; 90; 90		2792Luss, H. R.; Texter, J.
Structure of <i>N</i>-{4-[2,4-bis(1,1-dimethylpropyl)phenoxy]butyl}-1-hydroxy-2-naphthalenecarboxamide
Acta Crystallographica Section C, 1991, 47, 1491-1493
2000327 CIF
Paper		C13 H16 O3P c a 2114.358; 9.297; 9.011
90; 90; 90		1202.8Zukerman-Schpector, J.; De Simone, C. A.; Castellano, E. E.; Oliva, G.; Tercio, J.; Ferreira, B.; Catani, V.
Structure of 6,7-dimethoxy-2,2-dimethyl-2<i>H</i>-chromene, a natural precocene
Acta Crystallographica Section C, 1991, 47, 1111-1113
2000887 CIF
Paper		C11 H22 O3 SP c a 219.424; 17.177; 8.321
90; 90; 90		1347Jones, P. G.; Kirby, A. J.; Parker, J. K.
Bond length and reactivity. Structures of the methanesulfonate esters of <i>cis</i>- and <i>trans</i>-4-<i>tert</i>-butylcyclohexanol
Acta Crystallographica Section C, 1992, 48, 849-851
2001088 CIF
Paper		C9 H16 Cu N4 O6 SP c a 2111.55; 7.877; 16.866
90; 90; 90		1534.5Haanstra, W. G.; Driessen, W. L.; Reedijk, J.
Structure of [1-(3,5-dimethyl-1-pyrazolyl)-3-thiapentane-<i>N</i>,<i>S</i>]bis(nitrato-<i>O</i>,<i>O</i>)copper(II)
Acta Crystallographica Section C, 1992, 48, 14-16
2001173 CIF
Paper		C16 H20 O3P c a 218.594; 14.045; 11.509
90; 90; 90		1389.2Soriano-García, M.; Iribe, R. V.; Covarrubias, A.; Olguín, J. S.; Maldonado, L. A.
Structure of 10-hydroxy-4-methoxy-5,9-dimethyltricyclo[7.3.1.0^2,7^]trideca-2,4,6-trien-13-one
Acta Crystallographica Section C, 1993, 49, 2140-2141
2001175 CIF
Paper		C22 H19 N3P c a 2117.77; 5.379; 36.001
90; 90; 90		3441Toupet, L.; Soufiaoui, M.; Carrie, R.
Etude de la phenylhydrazone du 3-benzoyl-1-methylindole
Acta Crystallographica Section C, 1993, 49, 2143-2145
2001252 CIF
Paper		C24 H28 N O2P c a 2127.961; 8.154; 9.34
90; 90; 90		2129.5Beddoes, R. L.; Gorman, A. A.; Unett, D. J.
Structure of the naphthylurethane of <i>trans</i>-β-ionol, a severely nonplanar 1,3-diene
Acta Crystallographica Section C, 1993, 49, 2007-2009
2001491 CIF
Paper		C5 H18 Co N5 O4 S3P c a 2112.369; 7.958; 13.818
90; 90; 90		1360.1Tang, K.; Kastner, M. E.; Cooper, J. N.; Kanaskie, M.; Monoski, A.
Structures of <i>cis</i>- and <i>trans</i>-bis(ethylenediamine)(isothiocyanato)(thiosulfato)cobalt(III)
Acta Crystallographica Section C, 1993, 49, 1265-1267

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