Crystallography Open Database

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1566360 CIFAl2 H4 O9 Si2P 15.159081; 8.934001; 14.410312
90; 96.3063; 90
660.17Richard, D; Rendtorff, N M
Kaolin group minerals under pressure: The study of their structural and electronic properties by DFT methods
Applied Clay Science, 2022, 219, 106444-106444
1566361 CIFAl2 H4 O9 Si2P 15.185121; 8.939635; 14.188437
90.001; 89.08; 89.9997
657.593Richard, D; Rendtorff, N M
Kaolin group minerals under pressure: The study of their structural and electronic properties by DFT methods
Applied Clay Science, 2022, 219, 106444-106444
1566362 CIFAl2 H4 O9 Si2P 18.902908; 5.163177; 14.518933
90.0004; 99.3478; 90
658.533Richard, D; Rendtorff, N M
Kaolin group minerals under pressure: The study of their structural and electronic properties by DFT methods
Applied Clay Science, 2022, 219, 106444-106444
1566543 CIFC280 H320 N32 O40P 128.4101; 30.2731; 32.7364
82.444; 81.795; 63.273
24818Xu, Ning; Su, Kongzhao; M. El-Sayed, El-Sayed; Ju, Zhanfeng; Yuan, Daqiang
Chiral Proline-Substituted Porous Organic Cages in Asymmetric Organocatalysis
Chemical Science, 2022
1566546 CIFC32 H39 Cl3 Cu N8 O3P 17.2313; 9.2604; 14.1201
78.16; 77.214; 70.423
859.9Wittmann, Christopher; Bacher, Felix; Enyedy, Eva A.; Dömötör, Orsolya; Spengler, Gabriella; Madejski, Christian; Reynisson, Jóhannes; Arion, Vladimir B.
Highly Antiproliferative Latonduine and Indolo[2,3-<i>c</i>]quinoline Derivatives: Complex Formation with Copper(II) Markedly Changes the Kinase Inhibitory Profile.
Journal of medicinal chemistry, 2022, 65, 2238-2261
1566592 CIFC23 H22 O3 SP 17.2748; 12.2905; 12.5063
63.599; 79.446; 75.302
965.6Li, Yanjun; Liou, Yan-Cheng; Chen, Xinran; Ackermann, Lutz
Thioether-enabled palladium-catalyzed atroposelective C–H olefination for N−C and C−C axial chirality
Chemical Science, 2022
1566771 CIFC99 H134 N20 O15.5 PP 113.8456; 13.8504; 26.594
98.63; 90.112; 101.91
4930.7Li, Hongfei; Kou, Lei; Liang, Lin; Li, Boyang; Zhao, Wei; Yang, Xiao-Juan; Wu, Biao
Anion-coordination-driven single-double helix switching and chiroptical molecular switch based on oligoureas
Chemical Science, 2022
1566792 CIFC20 H17 N SP 18.3698; 8.6024; 11.6963
103.438; 103.111; 102.977
762.79Yan, Qiaolin; Duan, Meng; Chen, Cien; Deng, Zhiqin; Wu, Mandi; Yu, Peiyuan; He, Ming-Liang; Zhu, Guangyu; Houk, Kendall N.; Sun, Jianwei
Organocatalytic Discrimination of Non-Directing Aryl and Heteroaryl Groups: Enantioselective Synthesis of Bioactive Indole-Containing Triarylmethanes
Chemical Science, 2022
1566793 CIFC20 H17 N SP 18.4366; 8.5299; 11.8199
103.482; 103.756; 102.858
767.86Yan, Qiaolin; Duan, Meng; Chen, Cien; Deng, Zhiqin; Wu, Mandi; Yu, Peiyuan; He, Ming-Liang; Zhu, Guangyu; Houk, Kendall N.; Sun, Jianwei
Organocatalytic Discrimination of Non-Directing Aryl and Heteroaryl Groups: Enantioselective Synthesis of Bioactive Indole-Containing Triarylmethanes
Chemical Science, 2022
1566824 CIFC11 H10 O SP 17.0221; 7.9102; 9.5017
106.659; 105.234; 101.17
466.74Zhou, Jun; Mao, Lijun; Wu, Meng-Xiang; Peng, Zhiyong; Yang, Yiming; Zhou, Manfei; Zhao, Xiao-Li; Shi, Xueliang; Yang, Hai-Bo
Extended phenothiazines: synthesis, photophysical and redox properties, and efficient photocatalytic oxidative coupling of amines
Chemical Science, 2022
1566855 CIFC18 H36 N2 O2 P2P 110.1507; 10.483; 12.0198
71.0631; 77.4831; 65.8533
1098.71Peel, Andrew J.; Terzopoulos, Alexandros; Jethwa, Rajesh B.; Choudhury, Dipanjana; Niu, Hao-Che; Bond, Andrew D.; Slaughter, Jonathan; Wright, Dominic S.
A chiral phosphazane reagent strategy for the determination of enantiomeric excess of amines
Chemical Science, 2022
1566857 CIFC27 H47 N3 O P2P 19.5345; 11.9909; 13.3121
104.379; 90.136; 94.2154
1469.93Peel, Andrew J.; Terzopoulos, Alexandros; Jethwa, Rajesh B.; Choudhury, Dipanjana; Niu, Hao-Che; Bond, Andrew D.; Slaughter, Jonathan; Wright, Dominic S.
A chiral phosphazane reagent strategy for the determination of enantiomeric excess of amines
Chemical Science, 2022
1566861 CIFC27 H47 N3 O P2P 19.5482; 12.0125; 13.2604
103.899; 90.8396; 94.8447
1470.17Peel, Andrew J.; Terzopoulos, Alexandros; Jethwa, Rajesh B.; Choudhury, Dipanjana; Niu, Hao-Che; Bond, Andrew D.; Slaughter, Jonathan; Wright, Dominic S.
A chiral phosphazane reagent strategy for the determination of enantiomeric excess of amines
Chemical Science, 2022
1566863 CIFC27 H47 N3 O P2P 19.5547; 11.9843; 13.3167
103.719; 90.305; 94.423
1476.49Peel, Andrew J.; Terzopoulos, Alexandros; Jethwa, Rajesh B.; Choudhury, Dipanjana; Niu, Hao-Che; Bond, Andrew D.; Slaughter, Jonathan; Wright, Dominic S.
A chiral phosphazane reagent strategy for the determination of enantiomeric excess of amines
Chemical Science, 2022
1566957 CIFC40 H38 O10P 113.5907; 15.0346; 18.9632
97.644; 101.994; 104.537
3598Zhao, Gaoyuan; Mukherjee, Upasana; Zhou, Lin; Wu, Yue; Yao, Wang; Mauro, Jaclyn N.; Liu, Peng; Ngai, Ming-Yu
C2-ketonylation of carbohydrates via excited-state palladium-catalyzed 1,2-spin-center shift
Chemical Science, 2022
1567023 CIFC30 H15 I N9P 17.168; 7.6291; 13.6797
78.422; 83.441; 69.68
686.44Molčanov, Krešimir; Milašinović, Valentina; Kojić-Prodić, Biserka; Maltar-Strmečki, Nadica; You, Jiangyang; Šantić, Ana; Kanižaj, Lidija; Stilinović, Vladimir; Fotović, Luka
Semiconductive 2D arrays of pancake-bonded oligomers of partially charged TCNQ radicals
IUCrJ, 2022, 9
1567037 CIFC30 H15 I N9P 17.0735; 7.8171; 13.8419
74.353; 88.928; 67.934
680.1Molčanov, Krešimir; Milašinović, Valentina; Kojić-Prodić, Biserka; Maltar-Strmečki, Nadica; You, Jiangyang; Šantić, Ana; Kanižaj, Lidija; Stilinović, Vladimir; Fotović, Luka
Semiconductive 2D arrays of pancake-bonded oligomers of partially charged TCNQ radicals
IUCrJ, 2022, 9
1567048 CIFC53 H37 N11 O4P 110.1334; 10.2002; 11.4807
93.3946; 99.9779; 107.948
1103.79Gorai, Tumpa; Lovitt, June I.; Umadevi, Deivasigamani; McManus, Gavin; Gunnlaugsson, Thorfinnur
Hierarchical supramolecular co-assembly formation employing multi-component light-harvesting charge transfer interactions giving rise to long-wavelength emitting luminescent microspheres.
Chemical science, 2022, 13, 7805-7813
1567049 CIFC37.75 H43.75 Cl5.25 N6 O6P 112.733; 13.433; 14.738
63.059; 71.223; 73.702
2100.3Al Kelabi, Dana; Dey, Avishek; Alimi, Lukman O.; Piwoński, Hubert; Habuchi, Satoshi; Khashab, Niveen M.
Photostable polymorphic organic cages for targeted live cell imaging
Chemical Science, 2022, 13, 7341-7346
1567274 CIFC19 H15 F2 N OP 15.5106; 7.7117; 9.6692
70.09; 86.972; 85.438
384.97Liu, Zhen; Wei, Yin; Shi, Min
A concise method for cyclic gem-difluoroacyl scaffolds via visible-light-mediated redox-neutral cascade radical cyclization of alkenes
Catalysis Science & Technology, 2022, 12, 5325-5331
1567304 CIFC72 H162 N2 O25 Rb2 Si6 U2P 114.0149; 17.5229; 24.7263
83.4471; 83.4537; 70.099
5654Jori, Nadir; Rajeshkumar, Thayalan; Scopelliti, Rosario; Z̆ivković, Ivica; Sienkiewicz, Andrzej; Maron, Laurent; Mazzanti, Marinella
Cation assisted binding and cleavage of dinitrogen by uranium complexes
Chemical Science, 2022, 13, 9232-9242
1567424 CIFC66 H81 Br Cl12 N4 O2 P2 RuP 111.3315; 12.2669; 14.2038
77.65; 88.094; 75.63
1867.9Böth, Alexander D.; Sauer, Michael J.; Baratta, Walter; Kühn, Fritz E.
Abnormal NHC ruthenium catalysts: mechanistic investigations of their preparation and steric influence on catalytic performance
Catalysis Science & Technology, 2022, 12, 5597-5603
1567434 CIFC22 H18 N2 O2 SiP 16.1626; 8.8822; 26.4639
88.692; 88.561; 81.453
1431.76Seidel, Anne; Weigel, Mareike; Ehrlich, Lisa; Gericke, Robert; Brendler, Erica; Wagler, Jörg
Molecular Structures of the Silicon Pyridine-2-(thi)olates Me3Si(pyX), Me2Si(pyX)2 and Ph2Si(pyX)2 (py = 2-Pyridyl, X = O, S), and Their Intra- and Intermolecular Ligand Exchange in Solution
Crystals, 2022, 12, 1054
1567460 CIFC4 H5 Br0.12 I0.12 N0.25 O0.5P 15.69; 8.341; 17.5111
79.981; 82.483; 89.991
811.16Garain, Swadhin; Ansari, Shagufi Shagufi Naz; Kongasseri, Anju; GARAIN, BIDHAN CHANDRA; Pati, Swapan K.; George, Subi J.
Room Temperature Charge-Transfer Phosphorescence from Organic Donor-Acceptor Co-Crystals
Chemical Science, 2022
1567521 CIFC26.75 H41 O6.75P 110.086; 15.2512; 17.1263
91.211; 99.494; 98.375
2567.88Tang, Jia; Matsuda, Yudai
Discovery of branching meroterpenoid biosynthetic pathways in Aspergillus insuetus: involvement of two terpene cyclases with distinct cyclization modes
Chemical Science, 2022
1567522 CIFC34 H36 Cl P2 RhP 110.3091; 12.7665; 13.3424
107.864; 101.093; 112.099
1451.17Som, Salina; Choi, Jongwook; Katsoulis, Dimitris; Lee, Kangsang L.
Direct Method to Access Various Functional Arylalkoxysilanes by Rh-catalysed Intermolecular C–H Silylation of Alkoxysilane
Chemical Science, 2022
1567763 CIFC12 H10 Br F N2 SP 14.5926; 5.6626; 12.165
86.311; 88.909; 81.003
311.81Zhao, Ruyan; Zhu, Tong; Wang, Sasa; Jarrett-Wilkins, Charlie; Najjarian, Amin Morteza; Lough, Alan J.; Hoogland, Sjoerd; Sargent, Edward H.; Seferos, Dwight S.
Engineering hydrogen bonding to align molecular dipoles in organic solids for efficient second harmonic generation
Chemical Science, 2022, 13, 12144-12148
1567766 CIF
Paper
C35 H57.5 N O3.25P 111.8289; 16.7287; 17.7234
116.207; 91.0059; 100.454
3075.4Campos Fernandez, Cristian; Procupez-Schtirbu, R.; Soto-Tellini, V. H.; Salazar, J. C.; Jancik, Vojtech
(1<i>S</i>,3<i>R</i>)-<i>N</i>-{(3<i>S</i>,10<i>S</i>,12<i>S</i>,13<i>R</i>,17<i>R</i>)-12-Hydroxy-17-[(<i>R</i>)-5-hydroxypentan-2-yl]-10,13-dimethylhexadecahydro-1<i>H</i>-cyclopenta[<i>a</i>]phenanthren-3-yl}adamantane-1-carboxamide 0.25-hydrate
IUCrData, 2022, 7, x220947
1567861 CIFC31 H37 N3 O6P 19.2497; 9.6644; 32.938
90.062; 92.44; 104.738
2844.7Misra, Rajkumar; Netti, Francesca; Koren, Gil; Dan, Yoav; Chakraborty, Priyadarshi; Cohen, Sidney R.; Shimon, Linda J. W.; Beck, Roy; Adler-Abramovich, Lihi
An atomistic view of rigid crystalline supramolecular polymers derived from short amphiphilic, α,β hybrid peptide
Polymer Chemistry, 2022, 13, 6223-6228
1568026 CIFC60 H52 N4 O4P 18.3457; 9.3455; 17.6411
95.16; 99.293; 115.715
1203.41Tian, Xiaoqi; Shoyama, Kazutaka; Würthner, Frank
Nitrogen-doped polycyclic aromatic hydrocarbons by a one-pot Suzuki coupling/intramolecular S<sub>N</sub>Ar reaction.
Chemical science, 2023, 14, 284-290
1568045 CIFC51 H58 O5P 110.6821; 12.0842; 17.057
93.142; 105.229; 97.685
2096.06Zhang, Xin; Tong, Shuo; Zhu, Jieping; Wang, Mei-Xiang
Inherently chiral calixarenes by a catalytic enantioselective desymmetrizing cross-dehydrogenative coupling.
Chemical science, 2023, 14, 827-832
1568221 CIFC18 H20 N4 O4P 15.189; 7.915; 10.643
80.745; 82.34; 88.94
427.6De, Soumi; Asthana, Deepak; Thirmal, Chinthakuntla; Keshri, Sudhir K.; Ghosh, Ram Krishna; Hundal, Geeta; Kumar, Raju; Singh, Satyendra; Chatterjee, Ratnamala; Mukhopadhyay, Pritam
A folded π-system with supramolecularly oriented dipoles: single-component piezoelectric relaxor with NLO activity.
Chemical science, 2023, 14, 2547-2552
1568279 CIFC36 H16 N6 OP 17.023; 9.909; 11.109
65.89; 74.66; 73.28
666.2Chen, Jinqiu; Yang, Canglei; Ma, Shuang; Liu, Zhiqi; Xiang, Wenxin; Zhang, Jing
Polarization-induced nanohelixes of organic cocrystals from asymmetric components with dopant-induced chirality inversion.
Chemical science, 2023, 14, 2091-2096
1568593 CIFC96 H110 Cl42 Mo18 O97P 117.8167; 17.9076; 19.7519
116.936; 116.807; 90.012
4846Ivanov, Anton A.; Abramov, Pavel A.; Haouas, Mohamed; Molard, Yann; Cordier, Stéphane; Falaise, Clément; Cadot, Emmanuel; Shestopalov, Michael A.
Supramolecular Host–Guest Assemblies of [M6Cl14]2–, M = Mo, W, Clusters with γ-Cyclodextrin for the Development of CLUSPOMs
Inorganics, 2023, 11, 77
1568598 CIFFe16 O128 P12 S4P 113.3722; 13.3488; 21.585
92.345; 90.153; 120.34
3321.3Mauro, Daniela; Biagioni, Cristian
New Crystal-Structure Data on Bohuslavite, Fe3+4(PO4)3(SO4)(OH)(H2O)10·nH2O
Minerals, 2023, 13, 286
1568607 CIFC20 H21 O7P 18.78; 8.92; 11.62
84.56; 81.25; 76.39
872.6Mathew, Shintu; Zhang, Kenneth; Zhou, Xian; Münch, Gerald; Bodkin, Francis; Li, Feng; Raju, Ritesh
Myrtinols A–F: New Anti-Inflammatory Peltogynoid Flavonoid Derivatives from the Leaves of Australian Indigenous Plant Backhousia myrtifolia
Molecules, 2023, 28, 2160
1568620 CIFC30 H17 B Br2P 110.2031; 11.8054; 16.122
74.925; 89.781; 89.984
1875.08Guo, Jing; Zhang, Kaihua; Wang, Yanpei; Wei, Haipeng; Xiao, Wang; Yang, Kun; Zeng, Zebing
Fully-fused boron-doped olympicenes: modular synthesis, tunable optoelectronic properties, and one-electron reduction.
Chemical science, 2023, 14, 4158-4165
1569002 CIFC76 H104 O12P 19.5123; 11.7533; 16.8232
109.487; 90.441; 100.671
1737.54Chen, Xiao-Wei; Hou, Zi-Chao; Chen, Chi; Zhang, Ling-Hui; Chen, Meng-En; Zhang, Fu-Min
Enantioselective total syntheses of six natural and two proposed meroterpenoids from <i>Psoralea corylifolia</i>.
Chemical science, 2023, 14, 5699-5704
1569044 CIFC37 H18 Ag3 F18 N7 OP 17.8326; 11.0556; 12.8446
114.754; 102.718; 94.914
965.22Olbrykh, Arina; Titov, Aleksei; Smol’yakov, Alexander; Filippov, Oleg; Shubina, Elena S.
Exploring the Interaction of Pyridine-Based Chalcones with Trinuclear Silver(I) Pyrazolate Complex
Inorganics, 2023, 11, 175
1569120 CIFC132 H128 Cl4 N16 O2 Zn3P 112.967; 14.683; 17.866
82.663; 72.777; 72.012
3087.8Dhamija, Avinash; Chandel, Dolly; Rath, Sankar Prasad
Modulation of supramolecular chirality by stepwise axial coordination in a nano-size trizinc(ii)porphyrin trimer.
Chemical science, 2023, 14, 6032-6038
1569347 CIFC19 H16 Cl N O3 SP 16.7397; 8.1678; 16.0806
93.714; 95.548; 96.111
873.54Lin, Han-Ze; Qi, Zhuang; Wu, Qi-Min; Jiang, Yong-Yu; Peng, Jin-Bao
Palladium-catalyzed intramolecular asymmetric hydrocyclopropanylation of alkynes: synthesis of cyclopropane-fused γ-lactams.
Chemical science, 2023, 14, 7564-7568
1569454 CIFC31 H25 N2 O2 SP 18.348; 9.154; 16.683
98.03; 92.58; 90.2
1261Si, Xiao-Ju; Zhao, Xiaofang; Wang, Jianli; Wang, Xinhai; Zhang, Yuanshuo; Yang, Dandan; Song, Mao-Ping; Niu, Jun-Long
Cobalt-catalyzed enantioselective C-H/N-H annulation of aryl sulfonamides with allenes or alkynes: facile access to C-N axially chiral sultams.
Chemical science, 2023, 14, 7291-7303
1569499 CIFC70 H56 F8 N8 O11.5 S2P 18.927; 13.6209; 14.7225
101.208; 104.314; 101.04
1646.58Guo, Shen-Yi; Zhang, Zhuo-Ang; Tong, Shuo; Guo, Qing-Hui; Hua, Ruimao; Wang, Mei-Xiang
Tetrahomo corona[4]arene-based spirophanes: synthesis, structure, and properties.
Chemical science, 2023, 14, 8393-8400
1569585 CIFC180.23 H165.95 Cl4.45P 19.72613; 19.54803; 20.00438
75.8276; 76.6215; 89.241
3583.73Obermann, Sebastian; Zheng, Wenhao; Melidonie, Jason; Böckmann, Steffen; Osella, Silvio; Arisnabarreta, Nicolás; Guerrero-León, L Andrés; Hennersdorf, Felix; Beljonne, David; Weigand, Jan J.; Bonn, Mischa; De Feyter, Steven; Hansen, Michael Ryan; Wang, Hai I.; Ma, Ji; Feng, Xinliang
Curved graphene nanoribbons derived from tetrahydropyrene-based polyphenylenes <i>via</i> one-pot K-region oxidation and Scholl cyclization.
Chemical science, 2023, 14, 8607-8614
1569727 CIFC58 H44 O2 P2P 19.2214; 13.2109; 18.8909
95.7; 99.414; 101.148
2207Yang, Bo; Yan, Suqiong; Li, Chengbo; Ma, Hui; Feng, Fanda; Zhang, Yuan; Huang, Wei
Mn(iii)-mediated C-P bond activation of diphosphines: toward a highly emissive phosphahelicene cation scaffold and modulated circularly polarized luminescence.
Chemical science, 2023, 14, 10446-10457
1569759 CIFC30 H52 N4 O5P 19.549; 13.356; 14.7285
108.404; 103.569; 95.911
1700.38Rabaud, Dorian; Dussart, Paul; Ducouret, Guylaine; Albouy, Pierre-Antoine; Forté, Jérémy; Isare, Benjamin; Bouteiller, Laurent
Development of furan-2,5-dicarboxylic acid (FDCA)-based organogelators.
Soft matter, 2023, 19, 6958-6967
1569819 CIFC77 H70 F3 N8 O3 Pt2 SP 17.2605; 14.3218; 18.004
70.891; 86.709; 84.755
1760.8Jing, Jing; Yu, Miao; Pan, Lei; Zhao, Yang; Xu, Guo; Zhang, Hua-Hong; Li, Chen; Zhang, Xiao-Peng
Synthesis and Biological Activities of Luminescent 5,6-Membered Bis(Metallacyclic) Platinum(II) Complexes
Molecules, 2023, 28, 6369
1569908 CIFC32 H27 F N2 O3 SP 19.253; 9.3566; 9.9037
106.668; 101.698; 117.979
665.24Jiang, Bo; Gui, Wu-Tao; Wang, Hao-Tian; Xie, Ke; Chen, Zhi-Chao; Zhu, Lei; Ouyang, Qin; Du, Wei; Chen, Ying-Chun
Asymmetric Friedel-Crafts reaction of unsaturated carbonyl-tethered heteroarenes <i>via</i> vinylogous activation of Pd<sup>0</sup>-π-Lewis base catalysis.
Chemical science, 2023, 14, 10867-10874
1569945 CIFC128 H296 Ce2 Cs2 N32 O4 P8P 113.915; 13.928; 24.247
105.027; 96.887; 109.734
4159.3Boggiano, Andrew C.; Studvick, Chad M.; Steiner, Alexander; Bacsa, John; Popov, Ivan A.; La Pierre, Henry S.
Structural distortion by alkali metal cations modulates the redox and electronic properties of Ce<sup>3+</sup> imidophosphorane complexes.
Chemical science, 2023, 14, 11708-11717
1569963 CIFC53 H47 O10 P3P 18.3298; 11.7921; 23.5575
75.792; 87.279; 77.21
2187.46Jiao, Jianmin; Li, Heng; Xie, Wang; Zhao, Yue; Lin, Chen; Jiang, Juli; Wang, Leyong
Host-guest system of a phosphorylated macrocycle assisting structure determination of oily molecules in single-crystal form.
Chemical science, 2023, 14, 11402-11409

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