Crystallography Open Database

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1569968 CIFC51 H48 N O12 P3P 19.6588; 16.0406; 16.414
62.242; 89.152; 84.69
2239.6Jiao, 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
1569970 CIFC61 H59 O11 P3P 111.0428; 15.3355; 16.784
93.686; 100.727; 107.398
2642.99Jiao, 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
1569972 CIFC61 H59 O11 P3P 111.0451; 15.3389; 16.7639
93.606; 100.717; 107.383
2641.81Jiao, 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
1570139 CIFC11 H10 Cu N OP 18.069; 13.7637; 16.3101
70.036; 89.552; 89.76
1702.48Boudie, Claire; Maréchal, Manuel; Ah-Lung, Guillaume; Jacquemin, Johan; Nockemann, Peter
Tuneable-by-design copper oxide nanoparticles in ionic liquid nanofluids.
Nanoscale, 2023, 15, 18423-18434
1570175 CIFC21 H17 F O4 S3P 19.6128; 10.2795; 12.5045
103.159; 96.871; 116.633
1040.05Zhang, Ying; Yang, Jimin; Ruan, Yu-Long; Liao, Ling; Ma, Chuang; Xue, Xiao-Song; Yu, Jin-Sheng
Nickel-catalysed asymmetric hydromonofluoromethylation of 1,3-enynes for enantioselective construction of monofluoromethyl-tethered chiral allenes.
Chemical science, 2023, 14, 12676-12683
1570277 CIFC51 H50 Cl6 Mn3 N15 O31P 111.82; 12.7584; 13.3067
109.691; 107.464; 99.058
1726Mu, Ge; Gaynor, Ryan B.; McIntyre, Baylee N.; Donnadieu, Bruno; Creutz, Sidney E.
Synthesis and Characterization of Bipyridyl-(Imidazole)<sub>n</sub> Mn(II) Compounds and Their Evaluation as Potential Precatalysts for Water Oxidation.
Molecules (Basel, Switzerland), 2023, 28, 7221
1570373 CIFC136 H90 Cl2 N4 O16P 113.2705; 21.6957; 22.113
111.223; 102.466; 104.738
5394.3Weh, Manuel; Kroeger, Asja A.; Anhalt, Olga; Karton, Amir; Würthner, Frank
Mutual induced fit transition structure stabilization of corannulene's bowl-to-bowl inversion in a perylene bisimide cyclophane.
Chemical science, 2024, 15, 609-617
1570431 CIFC33 H30.13 N2 O2P 16.8195; 19.5313; 20.5319
96.793; 95.64; 99.888
2655.5Mazzarella, Daniele; Bortolato, Tommaso; Pelosi, Giorgio; Dell'Amico, Luca
Photocatalytic (3 + 2) dipolar cycloadditions of aziridines driven by visible-light.
Chemical science, 2023, 15, 271-277
1570453 CIFC27 H37 N O4P 16.10213; 7.30975; 29.70773
92.3183; 93.944; 114.298
1201.43Zhang, Fan; Wang, Su-Jing; Xiao, Wen; Yu, Ming-Zhu; Sha, Feng; Wu, Ruibo; Xiang, Zheng
Harnessing the catalytic plasticity of the ent-kaurene synthase from Bradyrhizobium japonicum to produce the ent-rosane and ent-pimarane scaffolds
Catalysis Science & Technology, 2024, 14, 306-314
1570801 CIFC26 H38 O6P 19.061; 11.978; 12.657
107.62; 110.74; 93.69
1202Yan, Dexiu; Matsuda, Yudai
Global genome mining-driven discovery of an unusual biosynthetic logic for fungal polyketide-terpenoid hybrids.
Chemical science, 2024, 15, 3011-3017
1570894 CIFC168 H168 Ni12 S24P 115.8579; 19.165; 19.177
87.841; 81.039; 82.464
5706.5Xiang, Huixin; Cheng, Ranran; Ruan, Chenhao; Meng, Changqing; Gan, Yuzheng; Cheng, Wanyu; Zhao, Yue; Xu, Cong-Qiao; Li, Jun; Yao, Chuanhao
A homologous series of macrocyclic Ni clusters: synthesis, structures, and catalytic properties.
Nanoscale, 2024, 16, 4563-4570
1570971 CIFC27 H19 N O2P 17.8226; 9.87; 13.4677
72.435; 82.536; 83.621
980.1Qian, Chenxiao; Huang, Jing; Huang, Tingting; Song, Lijuan; Sun, Jianwei; Li, Pengfei
Organocatalytic enantioselective synthesis of C<sub>sp<sub>2</sub></sub>-N atropisomers <i>via</i> formal C<sub>sp<sub>2</sub></sub>-O bond amination.
Chemical science, 2024, 15, 3893-3900
1571016 CIFC20 H54 O2 Si8P 19.2895; 9.5681; 12.3723
93.065; 108.756; 118.62
885.12Glotz, Gabriel; Drusgala, Manfred; Hamm, Florian; Fischer, Roland C.; Došlić, Nađa; Kelterer, Anne-Marie; Gescheidt, Georg; Haas, Michael
Wavelength-dependent rearrangements of an α-dione chromophore: a chemical pearl in a bis(hypersilyl) oyster.
Chemical science, 2024, 15, 4427-4433
1571052 CIFC24 H54 Li N Si2P 111.12464; 14.7718; 17.2761
86.9319; 72.3912; 76.3044
2628.53Knüpfer, Christian; Klerner, Lukas; Mai, Jonathan; Langer, Jens; Harder, Sjoerd
s-Block metal complexes of superbulky (<sup><i>t</i></sup>Bu<sub>3</sub>Si)<sub>2</sub>N<sup>-</sup>: a new weakly coordinating anion?
Chemical science, 2024, 15, 4386-4395
1571372 CIFC15 H13 N O5P 16.9794; 7.6259; 12.3471
93.144; 97.362; 94.061
648.752Mondal, Saikat; Reddy, C. Malla; Saha, Subhankar
Crystal property engineering using molecular-supramolecular equivalence: mechanical property alteration in hydrogen bonded systems.
Chemical science, 2024, 15, 3578-3587
1571410 CIFC39 H29 P SP 111.039; 15.1879; 16.0708
112.211; 104.135; 103.663
2251.2Sun, Jinghui; Yan, Yifei; Chen, Xuanxuan; Huang, Zhiwei; Huang, Yinhua
Palladium-catalyzed regio- and stereo-selective phosphination of cyclic biarylsulfonium salts to access atropoisomeric phosphines.
Chemical science, 2024, 15, 6943-6948
1571491 CIFC17 H18 O2P 112.2029; 12.207; 20.231
106.041; 106.066; 90.658
2770.52Ding, Bo; Xue, Qilin; Wei, Han; Chen, Jiangwei; Liu, Ze-Shui; Cheng, Hong-Gang; Cong, Hengjiang; Tang, Jianting; Zhou, Qianghui
Enantioconvergent synthesis of chiral fluorenols from racemic secondary alcohols <i>via</i> Pd(ii)/chiral norbornene cooperative catalysis.
Chemical science, 2024, 15, 7975-7981
1571506 CIFC10 H13 F13 N4 Sb4P 17.2222; 8.1293; 10.3779
101.002; 105.247; 106.829
538.65Wu, Jia-Hang; Hu, Chun-Li; Li, Ya-Feng; Mao, Jiang-Gao; Kong, Fang
[(C<sub>5</sub>H<sub>6</sub>N<sub>2</sub>)<sub>2</sub>H](Sb<sub>4</sub>F<sub>13</sub>): a polyfluoroantimonite with a strong second harmonic generation effect.
Chemical science, 2024, 15, 8071-8079
1571527 CIFC48 H36 Br2 N2 O5P 110.42669; 12.40814; 18.05325
79.3587; 81.0124; 87.8419
2267.21Lin, Zenggang; Zhang, Peng; Song, Fuqiang; Yang, Yuzhu; Miao, Xuan; Liu, Weisheng
Employing racemization strategies to simultaneously enhance the quantum yield, lifetime, and water stability of room-temperature phosphorescent materials.
Chemical science, 2024, 15, 8052-8061
1571565 CIFC41 H35 F N2 O5P 19.0844; 10.3859; 18.7463
75.426; 89.765; 88.695
1711.35Wang, Yue; Huang, Yue; Bao, Xiaoze; Wei, Xingfu; Wei, Shiqiang; Qu, Jingping; Wang, Baomin
Organocatalytic diastereo- and atropo-selective construction of eight-membered bridged (hetero)biaryls <i>via</i> asymmetric intramolecular [3 + 2] cycloaddition.
Chemical science, 2024, 15, 8880-8887
1571595 CIFC39 H29 N O2 S2P 18.766; 11.916; 15.464
101.43; 92.94; 111.2
1462.7Khatun, Mst Nasima; Nandy, Satyendu; Roy, Hirakjyoti; Ghosh, Siddhartha Sankar; Kumar, Sachin; Iyer, Parameswar Krishnan
Sulphur-atom positional engineering in perylenimide: structure-property relationships and H-aggregation directed type-I photodynamic therapy.
Chemical science, 2024, 15, 9298-9317
1571754 CIFC83 H60 Cl6P 114.6922; 15.4658; 16.5251
114.189; 109.595; 93.418
3140.92Swain, Asim; Radacki, Krzysztof; Braunschweig, Holger; Ravat, Prince
Helically twisted nanoribbons <i>via</i> stereospecific annulative π-extension reaction employing [7]helicene as a molecular wrench.
Chemical science, 2024, 15, 11737-11747
1571885 CIFC49 H62 Co N2 O5P 111.4614; 12.9693; 15.9143
101.429; 106.498; 92.924
2208.7Pandey, Sachchida Nand; Sengupta, Arunava; Bera, Rajib; Ali, Sohel; Yadav, Somnath
A sugar-derived ligand for room temperature aerial oxidation or non-aqueous Markovnikov hydration of styrenes using a preformed or in situ generated Co complex
Catalysis Science & Technology, 2024, 14, 4487-4495
1571894 CIFC98 H83 N O28 P4 S12 Si W12P 113.6691; 14.5906; 17.0239
67.9371; 68.7098; 89.8358
2896.62Yonesato, Kentaro; Yamaguchi, Kazuya; Suzuki, Kosuke
Synthesis of polyoxothiometalates through site-selective post-editing sulfurization of polyoxometalates.
Chemical science, 2024, 15, 11267-11271
1572009 CIFC24 H33 N3 O7P 110.4813; 10.5048; 13.991
97.915; 92.615; 118.101
1335.1Wang, Xia; Wang, Shao-Jie; Xin, Xiaolan; An, Hao; Tu, Zhifeng; Yang, Hui; Wong, Ming Wah; Lu, Shenci
Enantioconvergent and diastereoselective synthesis of atropisomeric hydrazides bearing a cyclic quaternary stereocenter through ternary catalysis.
Chemical science, 2024, 15, 13240-13249
1572102 CIFC29 H27 Br N2 O3P 17.1378; 8.1657; 11.6045
85.389; 79.331; 68.354
617.75Xie, Kejing; Shen, Zeyuan; Cheng, Peng; Dong, Haoxiang; Yu, Zhi-Xiang; Zu, Liansuo
C-H functionalization of 2-alkyl tryptamines: direct assembly of azepino[4,5-<i>b</i>]indoles and total synthesis of ngouniensines.
Chemical science, 2024, 15, 12732-12738
1572139 CIFC19 H19 N O2P 15.9905; 8.0684; 16.5496
96.029; 98.627; 92.934
784.65Zhang, Hao; Wen, Wei; Wang, Yu-Yang; Lu, Ze-Xi; Liu, Jin-Long; Wu, Zhu-Lian; Cai, Tian; Guo, Qi-Xiang
Asymmetric bifunctionalization of allenes with aryl iodides and amino acids enabled by chiral aldehyde/palladium combined catalysis.
Chemical science, 2024, 15, 12983-12988
1572167 CIFC88.5 H95 O8P 17.4527; 16.7911; 18.3652
105.931; 93.863; 90.313
2204.23Kundu, Sourav; Jana, Debgopal; Mandal, Nilangshu; Mondal, Ayan; Murmu, Ranjit; Roy, Nanda Kishore; Datta, Ayan; Bisai, Alakesh
Biomimetic total synthesis of the reported structure of (+)-selaginedorffone B
Chemical Science, 2024
1572169 CIFC42 H46 O6P 16.2642; 8.0505; 36.8967
86.519; 86.864; 67.266
1711.99Kundu, Sourav; Jana, Debgopal; Mandal, Nilangshu; Mondal, Ayan; Murmu, Ranjit; Roy, Nanda Kishore; Datta, Ayan; Bisai, Alakesh
Biomimetic total synthesis of the reported structure of (+)-selaginedorffone B
Chemical Science, 2024
1572204 CIFC44 H49 Br2 Cl2 N3 NiP 19.529; 9.7708; 13.6707
93.325; 107.464; 114.272
1082.49Norouzinyanlakvan, Somayeh; Ovens, Jeffrey; Richeson, Darrin
Electrocatalytic reduction of nitrite to ammonium ion using Ni(ii) complexes with redox-active di(imino)pyridine ligands
Catalysis Science & Technology, 2024, 14, 5422-5429
1572221 CIFCd Cl Ga9 K4 S16P 18.411; 9.8534; 9.884
68.488; 74.848; 85.152
735.54Pei, Shao-Min; Zhang, Ming-Shu; Wu, Fan; Guo, Yan; Jiang, Xiao-Ming; Liu, Bin-Wen; Guo, Guo-Cong
Salt-inclusion chalcogenides with d-orbital components: unveiling remarkable nonlinear optical properties and dual-band photoluminescence.
Chemical science, 2024, 15, 13753-13759
1572222 CIFCl Ga9 Hg K4 S16P 18.4316; 9.8787; 9.8986
68.22; 74.878; 84.986
739.08Pei, Shao-Min; Zhang, Ming-Shu; Wu, Fan; Guo, Yan; Jiang, Xiao-Ming; Liu, Bin-Wen; Guo, Guo-Cong
Salt-inclusion chalcogenides with d-orbital components: unveiling remarkable nonlinear optical properties and dual-band photoluminescence.
Chemical science, 2024, 15, 13753-13759
1572246 CIF
Paper
C34 H42 B F4 N3 P RhP 110.0296; 10.3718; 18.1424
99.27; 93.906; 118.766
1609.45Lerch, Timothy G.; Gau, Michael; Albert, Daniel R.; Rajaseelan, Edward
[(1,2,5,6-η)-Cycloocta-1,5-diene](1-ethyl-4-isobutyl-1,2,4-triazol-5-ylidene)(triphenylphosphane)rhodium(I) tetrafluoridoborate
IUCrData, 2024, 9, x240745
1572611 CIFC40 H118 Cl12 N8 O37 Zr6P 112.0405; 12.6719; 15.9325
98.769; 99.955; 108.458
2214.6García-Hernán, Andrea; Aguilar-Galindo, Fernando; Castillo, Oscar; Amo-Ochoa, Pilar
1D Zn(ii)/2D Cu(i) halogen pyridyl coordination polymers. Band gap engineering by DFT for predicting more efficient photocatalysts in water treatment
Catalysis Science & Technology, 2024, 14, 6573-6583
1572613 CIFC88 H186 Cl12 N16 O67 Zr6P 118.5786; 20.219; 21.8305
102.24; 93.269; 111.66
7365.1García-Hernán, Andrea; Aguilar-Galindo, Fernando; Castillo, Oscar; Amo-Ochoa, Pilar
1D Zn(ii)/2D Cu(i) halogen pyridyl coordination polymers. Band gap engineering by DFT for predicting more efficient photocatalysts in water treatment
Catalysis Science & Technology, 2024, 14, 6573-6583
1572707 CIFC104 H110 Br4 N10 O10P 115.9913; 19.7892; 21.961
112.136; 107.694; 95.621
5952.5Jin, Ke; Xiao, Zuo; Xie, Huidong; Shen, Xingxing; Wang, Jizheng; Chen, Xiangyu; Wang, Zhijie; Zhao, Zujin; Yan, Keyou; Ding, Yong; Ding, Liming
Tether-entangled conjugated helices.
Chemical science, 2024, 15, 17128-17149
1572751 CIFC24 H32 F6 N8 O6 S2 ZnP 18.4126; 8.7175; 11.8242
68.674; 81.829; 82.012
795.98Anju, Balakrishnan S.; Nair, Neeraja R.; Rajput, Janavi; Bertke, Jeffery A.; Mondal, Bhaskar; Kundu, Subrata
Role of ancillary ligands in <i>S</i>-nitrosothiol and NO generation from nitrite-thiol interactions at mononuclear zinc(ii) sites.
Chemical science, 2024, 15, 18000-18007
1572959 CIFMg8 O16 Si4P 14.72942; 10.1528; 5.94525
90; 90; 90
285.472Jundullah Hanafi, Muchammad Izzuddin; Bastonero, Lorenzo; Murshed, Mohammad Mangir; Robben, Lars; Dononelli, Wilke; Kirsch, Andrea; Marzari, Nicola; Gesing, Thorsten M.
Synthesis, structural and spectroscopic characterization of defect-rich forsterite as a representative phase of Martian regolith.
IUCrJ, 2024, 11
1572960 CIFMg8 O16 Si4P 14.756; 10.2035; 5.983
90; 90; 90
290.342Jundullah Hanafi, Muchammad Izzuddin; Bastonero, Lorenzo; Murshed, Mohammad Mangir; Robben, Lars; Dononelli, Wilke; Kirsch, Andrea; Marzari, Nicola; Gesing, Thorsten M.
Synthesis, structural and spectroscopic characterization of defect-rich forsterite as a representative phase of Martian regolith.
IUCrJ, 2024, 11
1572961 CIFMg33 O64 Si16P 19.5166; 10.2043; 11.9748
90; 90; 90
1162.88Jundullah Hanafi, Muchammad Izzuddin; Bastonero, Lorenzo; Murshed, Mohammad Mangir; Robben, Lars; Dononelli, Wilke; Kirsch, Andrea; Marzari, Nicola; Gesing, Thorsten M.
Synthesis, structural and spectroscopic characterization of defect-rich forsterite as a representative phase of Martian regolith.
IUCrJ, 2024, 11
1572962 CIFMg33 O64 Si16P 19.5167; 10.2047; 11.9746
90; 90; 90
1162.91Jundullah Hanafi, Muchammad Izzuddin; Bastonero, Lorenzo; Murshed, Mohammad Mangir; Robben, Lars; Dononelli, Wilke; Kirsch, Andrea; Marzari, Nicola; Gesing, Thorsten M.
Synthesis, structural and spectroscopic characterization of defect-rich forsterite as a representative phase of Martian regolith.
IUCrJ, 2024, 11
1572963 CIFMg32 O65 Si16P 19.517; 10.2042; 11.9739
90; 90; 90
1162.83Jundullah Hanafi, Muchammad Izzuddin; Bastonero, Lorenzo; Murshed, Mohammad Mangir; Robben, Lars; Dononelli, Wilke; Kirsch, Andrea; Marzari, Nicola; Gesing, Thorsten M.
Synthesis, structural and spectroscopic characterization of defect-rich forsterite as a representative phase of Martian regolith.
IUCrJ, 2024, 11
1572964 CIFMg32 O64 Si17P 19.5164; 10.2043; 11.975
90; 90; 90
1162.87Jundullah Hanafi, Muchammad Izzuddin; Bastonero, Lorenzo; Murshed, Mohammad Mangir; Robben, Lars; Dononelli, Wilke; Kirsch, Andrea; Marzari, Nicola; Gesing, Thorsten M.
Synthesis, structural and spectroscopic characterization of defect-rich forsterite as a representative phase of Martian regolith.
IUCrJ, 2024, 11
1572965 CIFMg32 O63 Si16P 19.5166; 10.2044; 11.9744
90; 90; 90
1162.85Jundullah Hanafi, Muchammad Izzuddin; Bastonero, Lorenzo; Murshed, Mohammad Mangir; Robben, Lars; Dononelli, Wilke; Kirsch, Andrea; Marzari, Nicola; Gesing, Thorsten M.
Synthesis, structural and spectroscopic characterization of defect-rich forsterite as a representative phase of Martian regolith.
IUCrJ, 2024, 11
1572984 CIFC31 H19 NP 111.5151; 13.9307; 14.1697
91.208; 113.822; 93.799
2071.94Zhang, Shiguo; Liu, Guanyu; Mao, Zhichao; Xue, Shanfeng; Sun, Qikun; Yang, Wenjun
Organic dopant cyclization and significantly improved RTP properties.
Chemical science, 2024, 15, 19886-19892
1573074 CIFC19 H14 N4 O2 S4P 17.7696; 15.7256; 19.9214
97.434; 92.683; 90.008
2410.9Zhang, Guanlun; Wu, Xu; Mao, Shiyu; Li, Mengqi; Hu, Honglong; Shi, Bing-Feng; Zhu, Wei-Hong
Pd(ii)-catalyzed enantioselective C-H olefination and photoregulation of sterically hindered diarylethenes.
Chemical science, 2024, 15, 20013-20021
1573300 CIFC30 H25 N O3P 19.9067; 11.5214; 11.6032
93.702; 109.012; 103.102
1205.68He, Yicheng; Yan, Biwei; Ma, Cheng; Ni, Shaofei; Guo, Wusheng
Ni-catalyzed asymmetric decarboxylation for the construction of carbocycles with contiguous quaternary carbon stereocenters.
Chemical science, 2025, 16, 834-839
1573419 CIFC92 H94 Cl4 N5 O12P 114.924; 15.705; 17.535
89.652; 88.476; 78.232
4022.1Gao, Ke; Lee, Sang Hyuk; Zhao, Wenkai; Ahn, Jaeyong; Kim, Tae Woo; Li, Zhenping; Zhuo, Huagui; Wang, Zhiwei; Zheng, Xinglong; Yan, Yang; Chang, Gang; Ma, Wei; Zhang, Mingming; Long, Guankui; Oh, Joon Hak; Shang, Xiaobo
Reversal of chirality in solutions and aggregates of chiral tetrachlorinated diperylene diimides towards efficient circularly polarized light detection.
Materials horizons, 2025, 12, 1903-1912
1573720 CIFBa2 Cl6 Fe2P 16.81558; 6.81558; 5.365548
90; 90; 120
215.849Farhan Noor
A first-principles investigation of the structural, optoelectronic, elastic and thermal properties of the p-type half-metallic ferromagnetic perovskites BaFeX3 (X = Cl, Br, I)
Physica Scripta, 2024, 99, 125962
1573867 CIFCo O4 WP 14.686; 5.703; 4.969
90; 90; 90
132.79Siddhi V Patil, Amitkumar R Patil, Tukaram D Dongale, Santosh S Sutar, Keshav Y Rajpure,
Capacitance-induced non-zero crossing hysteresis in CoWO4 thin-film resistive memory
Colloids and Surfaces A: Physicochemical and Engineering Aspects', 2025, 711, 136348

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