Crystallography Open Database

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1572777 CIFC16 H13 Br Cl N O2P 1 21/n 19.915; 17.251; 10.682
90; 115.375; 90
1650.8Rodriguez Treviño, Agustin M; Loch-Temzelides, Pierre; Pandiri, Sanjay; Kirkland, Justin K.; Davenport, Michael T.; Aguinaga, Ulises; Yousufuddin, Muhammed; Ess, Daniel H.; Kürti, László
Forging structural complexity: diastereoselective synthesis of densely substituted β-lactams with dual functional handles for enhanced core modifications.
Chemical science, 2024, 15, 14668-14676
1572778 CIFC10 H10 Br N O2P 21 21 215.611; 7.1772; 25.602
90; 90; 90
1031Rodriguez Treviño, Agustin M; Loch-Temzelides, Pierre; Pandiri, Sanjay; Kirkland, Justin K.; Davenport, Michael T.; Aguinaga, Ulises; Yousufuddin, Muhammed; Ess, Daniel H.; Kürti, László
Forging structural complexity: diastereoselective synthesis of densely substituted β-lactams with dual functional handles for enhanced core modifications.
Chemical science, 2024, 15, 14668-14676
1572779 CIFC20 H29 Cl2 N2 O PP -110.8087; 11.2182; 11.3752
61.101; 89.292; 66.734
1081.66Nguyen, Thi Hong Van; Chelli, Saloua; Mallet-Ladeira, Sonia; Breugst, Martin; Lakhdar, Sami
Reactivity of the phosphaethynolate anion with stabilized carbocations: mechanistic studies and synthetic applications.
Chemical science, 2024, 15, 14406-14414
1572780 CIFC14 H15 O PC 1 2/c 118.3122; 5.9341; 22.4465
90; 97.4662; 90
2418.5Nguyen, Thi Hong Van; Chelli, Saloua; Mallet-Ladeira, Sonia; Breugst, Martin; Lakhdar, Sami
Reactivity of the phosphaethynolate anion with stabilized carbocations: mechanistic studies and synthetic applications.
Chemical science, 2024, 15, 14406-14414
1572781 CIFC45 H45 O7 PP -16.8013; 13.832; 20.961
102.003; 99.318; 98.164
1871.6Nguyen, Thi Hong Van; Chelli, Saloua; Mallet-Ladeira, Sonia; Breugst, Martin; Lakhdar, Sami
Reactivity of the phosphaethynolate anion with stabilized carbocations: mechanistic studies and synthetic applications.
Chemical science, 2024, 15, 14406-14414
1572782 CIFC78 H111 N O12 P6 Pt3P -4 3 n29.1614; 29.1614; 29.1614
90; 90; 90
24798Liu, Haifei; Guo, Chenxing; Huang, Yujuan; Zhou, Zilin; Jian, Shijin; Zhang, Zeyuan; Hou, Yali; Mu, Chaoqun; Zhang, Mingming
Fusion of two homoleptic truncated tetrahedra into a heteroleptic truncated octahedron.
Chemical science, 2024, 15, 14352-14357
1572783 CIFC744 N28 O48 P48 Pt24R -3 :H59.444; 59.444; 167.23
90; 90; 120
511754Liu, Haifei; Guo, Chenxing; Huang, Yujuan; Zhou, Zilin; Jian, Shijin; Zhang, Zeyuan; Hou, Yali; Mu, Chaoqun; Zhang, Mingming
Fusion of two homoleptic truncated tetrahedra into a heteroleptic truncated octahedron.
Chemical science, 2024, 15, 14352-14357
1572784 CIFC30 H54 N6 O10 SP 21 21 219.8076; 16.1235; 22.4399
90; 90; 90
3548.49Sun, Jinming; Tian, Zi-You; Liu, Jianbo; Wan, Chuan; Dai, Chuan; Liu, Zhihong; Xing, Yun; Wu, Yujie; Hou, Zhanfeng; Han, Wei; Yin, Feng; Ye, Yuxin; Li, Zigang
Intramolecular CH⋯π attraction mediated conformational polymorphism of constrained helical peptides.
Chemical science, 2024, 15, 14264-14272
1572785 CIFC29 H52 N6 O10 SP 21 21 219.6433; 16.0251; 22.6439
90; 90; 90
3499.27Sun, Jinming; Tian, Zi-You; Liu, Jianbo; Wan, Chuan; Dai, Chuan; Liu, Zhihong; Xing, Yun; Wu, Yujie; Hou, Zhanfeng; Han, Wei; Yin, Feng; Ye, Yuxin; Li, Zigang
Intramolecular CH⋯π attraction mediated conformational polymorphism of constrained helical peptides.
Chemical science, 2024, 15, 14264-14272
1572786 CIFC30 H46 N6 O6 SP 41 21 210.4739; 10.4739; 61.7275
90; 90; 90
6771.67Sun, Jinming; Tian, Zi-You; Liu, Jianbo; Wan, Chuan; Dai, Chuan; Liu, Zhihong; Xing, Yun; Wu, Yujie; Hou, Zhanfeng; Han, Wei; Yin, Feng; Ye, Yuxin; Li, Zigang
Intramolecular CH⋯π attraction mediated conformational polymorphism of constrained helical peptides.
Chemical science, 2024, 15, 14264-14272
1572787 CIFC30 H47 N5 O8 SP 41 21 210.30099; 10.30099; 63.8033
90; 90; 90
6770.19Sun, Jinming; Tian, Zi-You; Liu, Jianbo; Wan, Chuan; Dai, Chuan; Liu, Zhihong; Xing, Yun; Wu, Yujie; Hou, Zhanfeng; Han, Wei; Yin, Feng; Ye, Yuxin; Li, Zigang
Intramolecular CH⋯π attraction mediated conformational polymorphism of constrained helical peptides.
Chemical science, 2024, 15, 14264-14272
1572788 CIFC21 H17 TiP n m a8.5539; 15.9444; 11.4097
90; 90; 90
1556.13Wisbeck, Sarita; Sorrentino, Andrea Luigi; Santana, Francielli S.; de Camargo, Luana C.; Ribeiro, Ronny R.; Salvadori, Enrico; Chiesa, Mario; Giaconi, Niccolò; Caneschi, Andrea; Mannini, Matteo; Poggini, Lorenzo; Briganti, Matteo; Serrano, Giulia; Soares, Jaísa F; Sessoli, Roberta
(η<sup>8</sup>-Cyclooctatetraene)(η<sup>5</sup>-fluorenyl)titanium: a processable molecular spin qubit with optimized control of the molecule-substrate interface.
Chemical science, 2024, 15, 14390-14398
1572789 CIFC21 H17 TiP n m a8.3693; 15.9237; 11.3545
90; 90; 90
1513.22Wisbeck, Sarita; Sorrentino, Andrea Luigi; Santana, Francielli S.; de Camargo, Luana C.; Ribeiro, Ronny R.; Salvadori, Enrico; Chiesa, Mario; Giaconi, Niccolò; Caneschi, Andrea; Mannini, Matteo; Poggini, Lorenzo; Briganti, Matteo; Serrano, Giulia; Soares, Jaísa F; Sessoli, Roberta
(η<sup>8</sup>-Cyclooctatetraene)(η<sup>5</sup>-fluorenyl)titanium: a processable molecular spin qubit with optimized control of the molecule-substrate interface.
Chemical science, 2024, 15, 14390-14398
1572795 CIFC105 H63 Co6 N15 O25P -6 c 219.7252; 19.7252; 23.5747
90; 90; 120
7943.6Li, Shu-Yi; Xue, Ying-Ying; Wang, Jia-Wen; Li, Hai-Peng; Lei, Jiao; Lv, Hong-Juan; Bu, Xianhui; Zhang, Peng; Wang, Ying; Yuan, Wen-Yu; Zhai, Quan-Guo
Metal–organic frameworks with two different-sized aromatic ring-confined nanotraps for benchmark natural gas upgrade
Chemical Science, 2024
1572796 CIFC102 H60 Co6 N18 O25P -6 c 219.8699; 19.8699; 23.3404
90; 90; 120
7980.5Li, Shu-Yi; Xue, Ying-Ying; Wang, Jia-Wen; Li, Hai-Peng; Lei, Jiao; Lv, Hong-Juan; Bu, Xianhui; Zhang, Peng; Wang, Ying; Yuan, Wen-Yu; Zhai, Quan-Guo
Metal–organic frameworks with two different-sized aromatic ring-confined nanotraps for benchmark natural gas upgrade
Chemical Science, 2024
1572797 CIFC86 H59 B2 N3P -113.8977; 16.6183; 20.3259
113.405; 95.369; 91.274
4280.2Xu, Ke; Li, Nengquan; Ye, Zeyuan; Guo, Yuxi; Wu, Yuxin; Gui, Chenghao; Yin, Xiaojun; Miao, Jingsheng; Cao, Xiaosong; Yang, Chuluo
High-Performance Deep-Blue Electroluminescence from Multi-resonance TADF Emitters with Spirofluorene-Fused Double Boron Framework
Chemical Science, 2024
1572798 CIFC86 H59 B2 N3P -114.1931; 16.6449; 17.7614
71.081; 69.022; 78.65
3690.7Xu, Ke; Li, Nengquan; Ye, Zeyuan; Guo, Yuxi; Wu, Yuxin; Gui, Chenghao; Yin, Xiaojun; Miao, Jingsheng; Cao, Xiaosong; Yang, Chuluo
High-Performance Deep-Blue Electroluminescence from Multi-resonance TADF Emitters with Spirofluorene-Fused Double Boron Framework
Chemical Science, 2024
1572799 CIFC6.04 H31 B30.96P n m a21.64; 16.954; 6.7999
90; 90; 90
2494.8Xiang, Libo; Wang, Junyi; Matler, Alexander; Ye, Qing
Structure-Constraint Induced Increase in Lewis Acidity of Tris(ortho-carboranyl)borane and Selective Complexation with Bestmann Ylides
Chemical Science, 2024
1572800 CIFC26 H46 B31 O PP 1 21/n 113.9904; 17.1121; 19.3321
90; 109.802; 90
4354.53Xiang, Libo; Wang, Junyi; Matler, Alexander; Ye, Qing
Structure-Constraint Induced Increase in Lewis Acidity of Tris(ortho-carboranyl)borane and Selective Complexation with Bestmann Ylides
Chemical Science, 2024
1572801 CIFC33 H72 B31 O PP -110.9967; 15.5241; 15.9285
69.719; 81.164; 78.446
2488.44Xiang, Libo; Wang, Junyi; Matler, Alexander; Ye, Qing
Structure-Constraint Induced Increase in Lewis Acidity of Tris(ortho-carboranyl)borane and Selective Complexation with Bestmann Ylides
Chemical Science, 2024
1572802 CIFC26 H46 B31 O PP -112.196; 12.565; 15.872
91.154; 106.328; 117.784
2032.1Xiang, Libo; Wang, Junyi; Matler, Alexander; Ye, Qing
Structure-Constraint Induced Increase in Lewis Acidity of Tris(ortho-carboranyl)borane and Selective Complexation with Bestmann Ylides
Chemical Science, 2024
1572819 CIFC5 H13 Br5 Ga NC m c 218.5264; 12.9009; 13.416
90; 90; 90
1475.74Tang, Zhengxiao; Wang, Bin; Li, Zhirui; Huang, Zhuo; Zhao, Hai-Xia; Long, La-Sheng; Zheng, Lansun
Enhancing the Performance of Molecule-Based Piezoelectric Sensors by Optimizing Their Microstructures
Chemical Science, 2024
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 (SbTeO3)(NO3)
Chemical Science, 2024
1572821 CIFC18 H27 B12 Br2 F3 N2 SP b c a10.0967; 23.8308; 24.3101
90; 90; 90
5849.3Zhong, Minling; Zhang, Jie; Xie, Zuowei
N=N Bond Cleavage in Diazirines by a Cyclic Diborane(4) Compound
Chemical Science, 2024
1572822 CIFC16.5 H32 B12 Br3 Cl3 F3 N2 P SC 1 2/c 116.7138; 35.995; 13.3816
90; 118.474; 90
7076.7Zhong, Minling; Zhang, Jie; Xie, Zuowei
N=N Bond Cleavage in Diazirines by a Cyclic Diborane(4) Compound
Chemical Science, 2024
1572823 CIFC58 H50 N4 OP -110.3152; 12.2542; 20.6868
79.983; 82.962; 71.165
2431Zhou, Huayi; Wang, Runzhe; Sun, Mizhen; Zhou, Yannan; Zhang, Li; Song, Jingru; Sun, Qikun; Zhang, Shitong; Yang, Wenjun; Xue, Shanfeng
Highly Efficient Pure Organic Near-ultraviolet (NUV) Electro-fluorescent Materials with High Electron Mobility and Improved Hole Mobility
Chemical Science, 2024
1572824 CIFC58 H47 Cl3 N4P -110.419; 10.639; 23.685
93.232; 102.281; 112.408
2344Zhou, Huayi; Wang, Runzhe; Sun, Mizhen; Zhou, Yannan; Zhang, Li; Song, Jingru; Sun, Qikun; Zhang, Shitong; Yang, Wenjun; Xue, Shanfeng
Highly Efficient Pure Organic Near-ultraviolet (NUV) Electro-fluorescent Materials with High Electron Mobility and Improved Hole Mobility
Chemical Science, 2024
1572825 CIFC65 H49 Er3 N2 O21P n m a32.1662; 24.9817; 13.4105
90; 90; 90
10776.2Xia, Qingchun; Han, Kaixin; Ma, Xuxiao; Qiu, Pengtao; Li, Zhiyong; Chen, Xuenian
A tetraphenylborate-based anionic metal–organic framework as a versatile solid electrolyte for fast Li+, Na+, K+, Mg2+, Ca2+, and Zn2+ transportation
Chemical Science, 2024
1572826 CIFC31.5 H23.5 B Er1.5 N O10.5P n m a32.6786; 24.8964; 13.9814
90; 90; 90
11375Xia, Qingchun; Han, Kaixin; Ma, Xuxiao; Qiu, Pengtao; Li, Zhiyong; Chen, Xuenian
A tetraphenylborate-based anionic metal–organic framework as a versatile solid electrolyte for fast Li+, Na+, K+, Mg2+, Ca2+, and Zn2+ transportation
Chemical Science, 2024
1572827 CIFC73.45 H78.9 Cl2.9 Hf6 O32 P12P -114.3934; 15.1871; 24.943
89.932; 99.74; 115.133
4849.75Unniram Parambil, Ajmal Roshan; Pokratath, Rohan; Parammal, Muhammed Jibin; Dhaene, Evert; Van den Eynden, Dietger; Balog, Sandor; Prescimone, Alessandro; Infante, Ivan; Shahgaldian, Patrick; De Roo, Jonathan
Atomically precise surface chemistry of zirconium and hafnium metal oxo clusters beyond carboxylate ligands
Chemical Science, 2024
1572828 CIFC73 H78 Cl2 O32 P12 Zr6P -114.4003; 15.2252; 24.9863
89.897; 80.487; 64.685
4869.4Unniram Parambil, Ajmal Roshan; Pokratath, Rohan; Parammal, Muhammed Jibin; Dhaene, Evert; Van den Eynden, Dietger; Balog, Sandor; Prescimone, Alessandro; Infante, Ivan; Shahgaldian, Patrick; De Roo, Jonathan
Atomically precise surface chemistry of zirconium and hafnium metal oxo clusters beyond carboxylate ligands
Chemical Science, 2024
1572829 CIFC432 H192 Ag98 Cl4 F144R -3 :H32.4731; 32.4731; 96.4532
90; 90; 120
88083.5Cui, Xiaoqin; Zhang, Xuehuan; Li, Ting; Zhu, Sheng; Han, Gaoyi; Li, Huan
Substituent Effect in Determining the Total Structure of an All-Alkynyl-Protected Ag98 Nanocluster for Methanol Tolerant Oxygen Reduction Reaction
Chemical Science, 2024
1572830 CIFC30 H34 B NP 21 21 218.3637; 14.3587; 21.379
90; 90; 90
2567.44Arumugam, Ramar; Muhammed Munthasir, Akkarakkaran Thayyil; Kannan, Ramkumar; Banerjee, Dipanjan; Sudhakar, Pagidi; Rao, Soma; Thilagar, P.; Chandrasekhar, Vadapalli
Regio Isomers Containing Triarylboron-Based Motifs as Multi-Functional Photoluminescent Materials. From Dual-mode Delayed Emission to pH-Switchable Room-Temperature Phosphorescence
Chemical Science, 2024
1572831 CIFC30 H34 B NP -17.9503; 8.3312; 19.4228
78.527; 89.087; 87.192
1259.23Arumugam, Ramar; Muhammed Munthasir, Akkarakkaran Thayyil; Kannan, Ramkumar; Banerjee, Dipanjan; Sudhakar, Pagidi; Rao, Soma; Thilagar, P.; Chandrasekhar, Vadapalli
Regio Isomers Containing Triarylboron-Based Motifs as Multi-Functional Photoluminescent Materials. From Dual-mode Delayed Emission to pH-Switchable Room-Temperature Phosphorescence
Chemical Science, 2024
1572832 CIFC34 H41 B Cl4 F3 N O3 SI 1 2/a 117.9022; 8.3999; 47.941
90; 94.795; 90
7184Arumugam, Ramar; Muhammed Munthasir, Akkarakkaran Thayyil; Kannan, Ramkumar; Banerjee, Dipanjan; Sudhakar, Pagidi; Rao, Soma; Thilagar, P.; Chandrasekhar, Vadapalli
Regio Isomers Containing Triarylboron-Based Motifs as Multi-Functional Photoluminescent Materials. From Dual-mode Delayed Emission to pH-Switchable Room-Temperature Phosphorescence
Chemical Science, 2024
1572833 CIFC11 H22 Cl NP 1 21/n 18.241; 15.6585; 9.0543
90; 92.064; 90
1167.62Izzotti, Anthony; Gleason, James L.
Driving tert-Butyl Axial: The Surprising Cyclopropyl Effect
Chemical Science, 2024
1572834 CIFC22 H26 N2C 1 2/c 116.197; 5.705; 20.808
90; 110.374; 90
1802.45Izzotti, Anthony; Gleason, James L.
Driving tert-Butyl Axial: The Surprising Cyclopropyl Effect
Chemical Science, 2024
1572835 CIFC34 H42 N2 O7 S2P 1 21 114.12; 9.381; 14.431
90; 118.58; 90
1678.6Izzotti, Anthony; Gleason, James L.
Driving tert-Butyl Axial: The Surprising Cyclopropyl Effect
Chemical Science, 2024
1572836 CIFC46 H58 N2 O10 S2C 2 2 219.0954; 28.981; 20.898
90; 90; 90
5508.6Liu, Huifeng; He, Yongrui; Chen, Jia; Qu, Xiaoqing; He, Jing; Chen, Xuwei; Wang, Jian-Hua; Qiu, Hongdeng
Chiral Ionic Organic Single-Crystal and Its Exfoliated Two-Dimensional Nanosheets with Boosting Enantioseparation
Chemical Science, 2024
1572837 CIFC47.5 H41 O3 P2 ReP -114.9819; 14.988; 19.2809
75.285; 68.908; 83.041
3904.8Cui, Mingxu; Huang, Jie; Tsang, Long Yiu; Sung, Herman H-Y.; Williams, Ian Duncan; Jia, Guochen
Exploring Efficient and Air-Stable d2 Re(V) Alkylidyne Catalysts: Toward Room Temperature Alkyne Metathesis
Chemical Science, 2024
1572838 CIFC105.5 H55.5 Cl6.5 F48 O4 P4 Re2 ZnP -117.138; 18.3645; 21.067
107.093; 92.87; 113.868
5686.2Cui, Mingxu; Huang, Jie; Tsang, Long Yiu; Sung, Herman H-Y.; Williams, Ian Duncan; Jia, Guochen
Exploring Efficient and Air-Stable d2 Re(V) Alkylidyne Catalysts: Toward Room Temperature Alkyne Metathesis
Chemical Science, 2024
1572839 CIFC46 H41 O2 P2 Re SP -111.0053; 11.439; 17.8263
85.487; 78.475; 62.411
1948.62Cui, Mingxu; Huang, Jie; Tsang, Long Yiu; Sung, Herman H-Y.; Williams, Ian Duncan; Jia, Guochen
Exploring Efficient and Air-Stable d2 Re(V) Alkylidyne Catalysts: Toward Room Temperature Alkyne Metathesis
Chemical Science, 2024
1572840 CIFC31 H48 N4 SiP -18.281; 10.126; 19.388
86.625; 85.739; 72.015
1540.9Balayan, Kajal; Sharma, Himanshu; Vanka, Kumar; Gonnade, Rajesh G.; Sen, Sakya Singha
Uncovering diverse reactivity of NHCs with diazoalkane: C-H activation, C=C bond formation, and access to N-heterocyclic methylenehydrazine
Chemical Science, 2024
1572841 CIFC28 H38 N4P 1 21/c 119.9625; 6.8258; 19.8501
90; 105.828; 90
2602.2Balayan, Kajal; Sharma, Himanshu; Vanka, Kumar; Gonnade, Rajesh G.; Sen, Sakya Singha
Uncovering diverse reactivity of NHCs with diazoalkane: C-H activation, C=C bond formation, and access to N-heterocyclic methylenehydrazine
Chemical Science, 2024
1572842 CIFC13 H21 N5P b c a12.151; 11.9324; 18.7244
90; 90; 90
2714.86Balayan, Kajal; Sharma, Himanshu; Vanka, Kumar; Gonnade, Rajesh G.; Sen, Sakya Singha
Uncovering diverse reactivity of NHCs with diazoalkane: C-H activation, C=C bond formation, and access to N-heterocyclic methylenehydrazine
Chemical Science, 2024
1572843 CIFC34 H50 N4 O2P 1 21/n 110.5986; 14.3442; 21.841
90; 100.144; 90
3268.5Balayan, Kajal; Sharma, Himanshu; Vanka, Kumar; Gonnade, Rajesh G.; Sen, Sakya Singha
Uncovering diverse reactivity of NHCs with diazoalkane: C-H activation, C=C bond formation, and access to N-heterocyclic methylenehydrazine
Chemical Science, 2024
1572844 CIFC32 H50 N4 SiP -112.2095; 16.906; 17.394
102.647; 102.612; 109.02
3144.4Balayan, Kajal; Sharma, Himanshu; Vanka, Kumar; Gonnade, Rajesh G.; Sen, Sakya Singha
Uncovering diverse reactivity of NHCs with diazoalkane: C-H activation, C=C bond formation, and access to N-heterocyclic methylenehydrazine
Chemical Science, 2024
1572845 CIFC23 H40 N6 O4P 1 21/c 113.505; 12.601; 17.615
90; 110.277; 90
2811.9Balayan, Kajal; Sharma, Himanshu; Vanka, Kumar; Gonnade, Rajesh G.; Sen, Sakya Singha
Uncovering diverse reactivity of NHCs with diazoalkane: C-H activation, C=C bond formation, and access to N-heterocyclic methylenehydrazine
Chemical Science, 2024
1572846 CIFC34 H50 N4 O2 SiP 1 21/n 19.8892; 15.8752; 21.8134
90; 95.043; 90
3411.3Balayan, Kajal; Sharma, Himanshu; Vanka, Kumar; Gonnade, Rajesh G.; Sen, Sakya Singha
Uncovering diverse reactivity of NHCs with diazoalkane: C-H activation, C=C bond formation, and access to N-heterocyclic methylenehydrazine
Chemical Science, 2024
1572847 CIFC28 H39.5 Cl N4 O0.25P -19.461; 11.622; 12.759
82.729; 82.161; 89.987
1378.4Balayan, Kajal; Sharma, Himanshu; Vanka, Kumar; Gonnade, Rajesh G.; Sen, Sakya Singha
Uncovering diverse reactivity of NHCs with diazoalkane: C-H activation, C=C bond formation, and access to N-heterocyclic methylenehydrazine
Chemical Science, 2024

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