Crystallography Open Database

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1572171 CIFC22 H36 B2 F6 I6 N6P -112.8808; 12.9692; 13.6306
75.784; 67.305; 60.961
1831.85Sire, 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
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
1572173 CIFC28 H46 N2 O4P 1 21/n 111.4757; 7.6251; 30.9076
90; 99.557; 90
2666.98Bhattacharya, Debkanta; Scherübl, Maximilian; Daniliuc, Constantin G.; Studer, Armido
Intermolecular radical oxyalkylation of arynes with alkenes and TEMPO.
Chemical science, 2024, 15, 13712-13716
1572174 CIFC26 H42 Cl2 N2 O2P 1 21/c 115.3322; 7.6032; 22.4351
90; 91.006; 90
2614.94Bhattacharya, Debkanta; Scherübl, Maximilian; Daniliuc, Constantin G.; Studer, Armido
Intermolecular radical oxyalkylation of arynes with alkenes and TEMPO.
Chemical science, 2024, 15, 13712-13716
1572175 CIFC25 H32 Cl2 Dy I4 NP 1 21/c 110.31; 14.2475; 21.2431
90; 101.444; 90
3058.4Delano, 4th, Francis; Benner, Florian; Jang, Seoyun; Greer, Samuel M.; Demir, Selvan
Construction of intermolecular σ-hole interactions in rare earth metallocene complexes using a 2,3,4,5-tetraiodopyrrolyl anion.
Chemical science, 2024, 15, 13389-13404
1572176 CIFC25 H32 Cl2 Dy I4 NP 1 21/c 110.4052; 14.404; 21.488
90; 102.191; 90
3147.92Delano, 4th, Francis; Benner, Florian; Jang, Seoyun; Greer, Samuel M.; Demir, Selvan
Construction of intermolecular σ-hole interactions in rare earth metallocene complexes using a 2,3,4,5-tetraiodopyrrolyl anion.
Chemical science, 2024, 15, 13389-13404
1572177 CIFC25 H32 Cl2 Dy I4 NP 1 21/c 110.4206; 14.4229; 21.5777
90; 102.327; 90
3168.26Delano, 4th, Francis; Benner, Florian; Jang, Seoyun; Greer, Samuel M.; Demir, Selvan
Construction of intermolecular σ-hole interactions in rare earth metallocene complexes using a 2,3,4,5-tetraiodopyrrolyl anion.
Chemical science, 2024, 15, 13389-13404
1572178 CIFC25 H32 Cl2 Dy I4 NP 1 21/c 110.3485; 14.3166; 21.297
90; 101.719; 90
3089.49Delano, 4th, Francis; Benner, Florian; Jang, Seoyun; Greer, Samuel M.; Demir, Selvan
Construction of intermolecular σ-hole interactions in rare earth metallocene complexes using a 2,3,4,5-tetraiodopyrrolyl anion.
Chemical science, 2024, 15, 13389-13404
1572179 CIFC25 H32 Cl2 Dy I4 NP 1 21/c 110.4118; 14.4128; 21.5424
90; 102.244; 90
3159.19Delano, 4th, Francis; Benner, Florian; Jang, Seoyun; Greer, Samuel M.; Demir, Selvan
Construction of intermolecular σ-hole interactions in rare earth metallocene complexes using a 2,3,4,5-tetraiodopyrrolyl anion.
Chemical science, 2024, 15, 13389-13404
1572180 CIFC25 H32 Cl2 Dy I4 NP 1 21/c 110.3635; 14.3461; 21.3369
90; 101.833; 90
3104.87Delano, 4th, Francis; Benner, Florian; Jang, Seoyun; Greer, Samuel M.; Demir, Selvan
Construction of intermolecular σ-hole interactions in rare earth metallocene complexes using a 2,3,4,5-tetraiodopyrrolyl anion.
Chemical science, 2024, 15, 13389-13404
1572181 CIFC25 H32 Cl2 Dy I4 NP 1 21/c 110.3931; 14.392; 21.4414
90; 102.072; 90
3136.23Delano, 4th, Francis; Benner, Florian; Jang, Seoyun; Greer, Samuel M.; Demir, Selvan
Construction of intermolecular σ-hole interactions in rare earth metallocene complexes using a 2,3,4,5-tetraiodopyrrolyl anion.
Chemical science, 2024, 15, 13389-13404
1572182 CIFC25 H32 Cl2 Dy I4 NP 1 21/c 110.3596; 14.3374; 21.325
90; 101.8; 90
3100.46Delano, 4th, Francis; Benner, Florian; Jang, Seoyun; Greer, Samuel M.; Demir, Selvan
Construction of intermolecular σ-hole interactions in rare earth metallocene complexes using a 2,3,4,5-tetraiodopyrrolyl anion.
Chemical science, 2024, 15, 13389-13404
1572183 CIFC25 H32 Cl2 Dy I4 NP 1 21/c 110.3538; 14.3266; 21.3096
90; 101.766; 90
3094.54Delano, 4th, Francis; Benner, Florian; Jang, Seoyun; Greer, Samuel M.; Demir, Selvan
Construction of intermolecular σ-hole interactions in rare earth metallocene complexes using a 2,3,4,5-tetraiodopyrrolyl anion.
Chemical science, 2024, 15, 13389-13404
1572184 CIFC25 H32 Cl2 Dy I4 NP 1 21/c 110.4058; 14.4072; 21.5108
90; 102.195; 90
3152.09Delano, 4th, Francis; Benner, Florian; Jang, Seoyun; Greer, Samuel M.; Demir, Selvan
Construction of intermolecular σ-hole interactions in rare earth metallocene complexes using a 2,3,4,5-tetraiodopyrrolyl anion.
Chemical science, 2024, 15, 13389-13404
1572185 CIFC25 H32 Cl2 Dy I4 NP 1 21/c 110.3478; 14.3119; 21.2778
90; 101.654; 90
3086.22Delano, 4th, Francis; Benner, Florian; Jang, Seoyun; Greer, Samuel M.; Demir, Selvan
Construction of intermolecular σ-hole interactions in rare earth metallocene complexes using a 2,3,4,5-tetraiodopyrrolyl anion.
Chemical science, 2024, 15, 13389-13404
1572186 CIFC25 H32 Cl2 Dy I4 NP 1 21/c 110.3865; 14.3825; 21.4194
90; 102; 90
3129.79Delano, 4th, Francis; Benner, Florian; Jang, Seoyun; Greer, Samuel M.; Demir, Selvan
Construction of intermolecular σ-hole interactions in rare earth metallocene complexes using a 2,3,4,5-tetraiodopyrrolyl anion.
Chemical science, 2024, 15, 13389-13404
1572187 CIFC25 H32 Cl2 Dy I4 NP 1 21/c 110.338; 14.2897; 21.26
90; 101.587; 90
3076.67Delano, 4th, Francis; Benner, Florian; Jang, Seoyun; Greer, Samuel M.; Demir, Selvan
Construction of intermolecular σ-hole interactions in rare earth metallocene complexes using a 2,3,4,5-tetraiodopyrrolyl anion.
Chemical science, 2024, 15, 13389-13404
1572188 CIFC25 H32 Cl2 Dy I4 NP 1 21/c 110.31657; 14.2556; 21.2459
90; 101.476; 90
3062.15Delano, 4th, Francis; Benner, Florian; Jang, Seoyun; Greer, Samuel M.; Demir, Selvan
Construction of intermolecular σ-hole interactions in rare earth metallocene complexes using a 2,3,4,5-tetraiodopyrrolyl anion.
Chemical science, 2024, 15, 13389-13404
1572189 CIFC25 H32 Cl2 Dy I4 NP 1 21/c 110.3238; 14.2662; 21.2517
90; 101.523; 90
3066.89Delano, 4th, Francis; Benner, Florian; Jang, Seoyun; Greer, Samuel M.; Demir, Selvan
Construction of intermolecular σ-hole interactions in rare earth metallocene complexes using a 2,3,4,5-tetraiodopyrrolyl anion.
Chemical science, 2024, 15, 13389-13404
1572190 CIFC25 H32 Cl2 Dy I4 NP 1 21/c 110.399; 14.3997; 21.4703
90; 102.143; 90
3143.08Delano, 4th, Francis; Benner, Florian; Jang, Seoyun; Greer, Samuel M.; Demir, Selvan
Construction of intermolecular σ-hole interactions in rare earth metallocene complexes using a 2,3,4,5-tetraiodopyrrolyl anion.
Chemical science, 2024, 15, 13389-13404
1572191 CIFC26 H38 Dy NP 1 21/c 19.3436; 15.2429; 16.3815
90; 98.51; 90
2307.42Delano, 4th, Francis; Benner, Florian; Jang, Seoyun; Greer, Samuel M.; Demir, Selvan
Construction of intermolecular σ-hole interactions in rare earth metallocene complexes using a 2,3,4,5-tetraiodopyrrolyl anion.
Chemical science, 2024, 15, 13389-13404
1572192 CIFC25 H32 Cl2 Dy I4 NP 1 21/c 110.33049; 14.2778; 21.2557
90; 101.553; 90
3071.63Delano, 4th, Francis; Benner, Florian; Jang, Seoyun; Greer, Samuel M.; Demir, Selvan
Construction of intermolecular σ-hole interactions in rare earth metallocene complexes using a 2,3,4,5-tetraiodopyrrolyl anion.
Chemical science, 2024, 15, 13389-13404
1572193 CIFC25 H32 Cl2 Dy I4 NP 1 21/c 110.3697; 14.3573; 21.3576
90; 101.856; 90
3111.91Delano, 4th, Francis; Benner, Florian; Jang, Seoyun; Greer, Samuel M.; Demir, Selvan
Construction of intermolecular σ-hole interactions in rare earth metallocene complexes using a 2,3,4,5-tetraiodopyrrolyl anion.
Chemical science, 2024, 15, 13389-13404
1572194 CIFC25 H32 Cl2 I4 N YP 1 21/c 110.3061; 14.2414; 21.2495
90; 101.465; 90
3056.63Delano, 4th, Francis; Benner, Florian; Jang, Seoyun; Greer, Samuel M.; Demir, Selvan
Construction of intermolecular σ-hole interactions in rare earth metallocene complexes using a 2,3,4,5-tetraiodopyrrolyl anion.
Chemical science, 2024, 15, 13389-13404
1572195 CIFC25 H32 Cl2 Dy I4 NP 1 21/c 110.3816; 14.3751; 21.3967
90; 101.96; 90
3123.85Delano, 4th, Francis; Benner, Florian; Jang, Seoyun; Greer, Samuel M.; Demir, Selvan
Construction of intermolecular σ-hole interactions in rare earth metallocene complexes using a 2,3,4,5-tetraiodopyrrolyl anion.
Chemical science, 2024, 15, 13389-13404
1572196 CIFC25 H32 Cl2 Gd I4 NP 1 21/c 110.3396; 14.3064; 21.2014
90; 101.314; 90
3075.22Delano, 4th, Francis; Benner, Florian; Jang, Seoyun; Greer, Samuel M.; Demir, Selvan
Construction of intermolecular σ-hole interactions in rare earth metallocene complexes using a 2,3,4,5-tetraiodopyrrolyl anion.
Chemical science, 2024, 15, 13389-13404
1572197 CIFC25 H32 Cl2 Dy I4 NP 1 21/c 110.3772; 14.3687; 21.3762
90; 101.907; 90
3118.76Delano, 4th, Francis; Benner, Florian; Jang, Seoyun; Greer, Samuel M.; Demir, Selvan
Construction of intermolecular σ-hole interactions in rare earth metallocene complexes using a 2,3,4,5-tetraiodopyrrolyl anion.
Chemical science, 2024, 15, 13389-13404
1572198 CIFC25 H32 Cl2 Dy I4 NP 1 21/c 110.344; 14.3003; 21.2652
90; 101.627; 90
3081.05Delano, 4th, Francis; Benner, Florian; Jang, Seoyun; Greer, Samuel M.; Demir, Selvan
Construction of intermolecular σ-hole interactions in rare earth metallocene complexes using a 2,3,4,5-tetraiodopyrrolyl anion.
Chemical science, 2024, 15, 13389-13404
1572199 CIFC26 H38 N YP 1 21/c 19.3429; 15.24462; 16.36886
90; 98.4832; 90
2305.89Delano, 4th, Francis; Benner, Florian; Jang, Seoyun; Greer, Samuel M.; Demir, Selvan
Construction of intermolecular σ-hole interactions in rare earth metallocene complexes using a 2,3,4,5-tetraiodopyrrolyl anion.
Chemical science, 2024, 15, 13389-13404
1572200 CIFC9 H20 B3 NP 1 21/c 18.9799; 8.8926; 15.2066
90; 105.554; 90
1169.85Fan, Zi-Heng; Kang, Jia-Xin; Jia, Sihan; Pan, Qiao-Jing; Cao, Lei; Chen, Xi-Meng; Xu, Cong-Qiao; Ma, Yan-Na; Chen, Xuenian
Triborane (B<sub>3</sub>H<sub>7</sub>)-mediated regioselective substitution reactions of pyridine derivatives.
Chemical science, 2024, 15, 13923-13929
1572201 CIFC5 H12 B3 NP b c a13.9099; 8.0101; 14.4607
90; 90; 90
1611.21Fan, Zi-Heng; Kang, Jia-Xin; Jia, Sihan; Pan, Qiao-Jing; Cao, Lei; Chen, Xi-Meng; Xu, Cong-Qiao; Ma, Yan-Na; Chen, Xuenian
Triborane (B<sub>3</sub>H<sub>7</sub>)-mediated regioselective substitution reactions of pyridine derivatives.
Chemical science, 2024, 15, 13923-13929
1572203 CIFC30 H27 F2 NP 1 21/n 18.2817; 12.1775; 24.094
90; 94.072; 90
2423.8Zhu, Yulei; Jia, Jie; Song, Xiangyu; Gong, Chunyu; Xia, Ying
Double strain-release enables formal C-O/C-F and C-N/C-F ring-opening metathesis.
Chemical science, 2024, 15, 13800-13806
1572207 CIFC21 H42 N P Si2P 1 21/c 112.7167; 30.5644; 12.3609
90; 90.013; 90
4804.4Würdemann, Marie Sophie; Kühn, Steffen; Bötel, Tobias; Schmidtmann, Marc; Müller, Thomas
Phospha-bicyclohexene-germylenes exhibiting unexpected reactivity.
Chemical science, 2024, 15, 14161-14170
1572208 CIFC18 H38 N O P Si2P 1 21/n 110.2065; 19.2905; 11.5732
90; 96.0698; 90
2265.86Würdemann, Marie Sophie; Kühn, Steffen; Bötel, Tobias; Schmidtmann, Marc; Müller, Thomas
Phospha-bicyclohexene-germylenes exhibiting unexpected reactivity.
Chemical science, 2024, 15, 14161-14170
1572209 CIFC18 H39 Cl4 Ga Ge N P Si2P 1 21/n 115.9762; 12.1459; 16.1325
90; 111.399; 90
2914.6Würdemann, Marie Sophie; Kühn, Steffen; Bötel, Tobias; Schmidtmann, Marc; Müller, Thomas
Phospha-bicyclohexene-germylenes exhibiting unexpected reactivity.
Chemical science, 2024, 15, 14161-14170
1572210 CIFC24 H46 N P Si2P -19.8664; 10.8301; 13.2382
83.1135; 86.3992; 69.5125
1315.19Würdemann, Marie Sophie; Kühn, Steffen; Bötel, Tobias; Schmidtmann, Marc; Müller, Thomas
Phospha-bicyclohexene-germylenes exhibiting unexpected reactivity.
Chemical science, 2024, 15, 14161-14170
1572211 CIFC18 H38 Ge N P Si2P n m a12.4246; 18.0809; 10.2515
90; 90; 90
2303Würdemann, Marie Sophie; Kühn, Steffen; Bötel, Tobias; Schmidtmann, Marc; Müller, Thomas
Phospha-bicyclohexene-germylenes exhibiting unexpected reactivity.
Chemical science, 2024, 15, 14161-14170
1572212 CIFC24 H51 F6 Ge N P Sb Si2P 1 21/c 112.0024; 11.8358; 23.4871
90; 99.704; 90
3288.8Würdemann, Marie Sophie; Kühn, Steffen; Bötel, Tobias; Schmidtmann, Marc; Müller, Thomas
Phospha-bicyclohexene-germylenes exhibiting unexpected reactivity.
Chemical science, 2024, 15, 14161-14170
1572213 CIFC25 H48 Ge N2 Si2P 1 21/n 111.0704; 12.4659; 21.05
90; 101.041; 90
2851.18Würdemann, Marie Sophie; Kühn, Steffen; Bötel, Tobias; Schmidtmann, Marc; Müller, Thomas
Phospha-bicyclohexene-germylenes exhibiting unexpected reactivity.
Chemical science, 2024, 15, 14161-14170
1572214 CIFC30 H102 B60 Cu14 N6 O8 S12R -3 :H19.5323; 19.5323; 29.2601
90; 90; 120
9667.5Jana, Arijit; Duary, Subrata; Das, Amitabha; Kini, Amoghavarsha Ramachandra; Acharya, Swetashree; Machacek, Jan; Pathak, Biswarup; Base, Tomas; Pradeep, Thalappil
Multicolor photoluminescence of Cu<sub>14</sub> clusters modulated using surface ligands.
Chemical science, 2024, 15, 13741-13752
1572215 CIFC42 H6 F20 N4 O3 SP 1 21/c 112.5483; 11.9429; 15.1906
90; 102.609; 90
2221.61Zhu, Mengliang; Zhang, Hang; Yao, Yuhang; Wen, Mingpu; Ran, Guangliu; Yu, Yi; Zhang, Ruijing; Liang, Xing-Jie; Zhang, Jing; Zhang, Wenkai; Zhang, Jun-Long
More is different: progressive β-thiolation induced-porphyrin aggregation switches singlet oxygen photosensitization.
Chemical science, 2024, 15, 13841-13852
1572216 CIFC42 H6 F20 N4 O3 SP 1 21/n 115.425; 7.9625; 17.8492
90; 109.055; 90
2072.14Zhu, Mengliang; Zhang, Hang; Yao, Yuhang; Wen, Mingpu; Ran, Guangliu; Yu, Yi; Zhang, Ruijing; Liang, Xing-Jie; Zhang, Jing; Zhang, Wenkai; Zhang, Jun-Long
More is different: progressive β-thiolation induced-porphyrin aggregation switches singlet oxygen photosensitization.
Chemical science, 2024, 15, 13841-13852
1572217 CIFC46 H12 F20 N6 O2 S2P b c a11.9737; 16.1898; 22.2877
90; 90; 90
4320.51Zhu, Mengliang; Zhang, Hang; Yao, Yuhang; Wen, Mingpu; Ran, Guangliu; Yu, Yi; Zhang, Ruijing; Liang, Xing-Jie; Zhang, Jing; Zhang, Wenkai; Zhang, Jun-Long
More is different: progressive β-thiolation induced-porphyrin aggregation switches singlet oxygen photosensitization.
Chemical science, 2024, 15, 13841-13852
1572218 CIFC42 H6 F20 N4 O2 S2I 4/m12.3899; 12.3899; 27.31
90; 90; 90
4192.35Zhu, Mengliang; Zhang, Hang; Yao, Yuhang; Wen, Mingpu; Ran, Guangliu; Yu, Yi; Zhang, Ruijing; Liang, Xing-Jie; Zhang, Jing; Zhang, Wenkai; Zhang, Jun-Long
More is different: progressive β-thiolation induced-porphyrin aggregation switches singlet oxygen photosensitization.
Chemical science, 2024, 15, 13841-13852
1572219 CIFC58 H56 Cl6 N6 O6 S2P 1 21/c 110.1581; 15.8205; 18.1159
90; 90.355; 90
2911.3Cutillas-Font, Guillermo; Pastor, Aurelia; Alajarin, Mateo; Martinez-Cuezva, Alberto; Marin-Luna, Marta; Batanero, Belen; Berna, Jose
Mechanical insulation of aza-Pechmann dyes within [2]rotaxanes.
Chemical science, 2024, 15, 13823-13831
1572220 CIFC72 H86 N6 O6 S2P 1 21/c 114.549; 14.378; 30.473
90; 99.854; 90
6280Cutillas-Font, Guillermo; Pastor, Aurelia; Alajarin, Mateo; Martinez-Cuezva, Alberto; Marin-Luna, Marta; Batanero, Belen; Berna, Jose
Mechanical insulation of aza-Pechmann dyes within [2]rotaxanes.
Chemical science, 2024, 15, 13823-13831
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
1572226 CIFC13 H9 Cd Cl2 NP 1 21/c 117.095; 10.0218; 7.0974
90; 99.333; 90
1199.8Yang, Xiao-Gang; Chen, Ying-Jun; Yin, Pei-Pei; Li, Yan; Yang, Shu-Yao; Li, Yi-Man; Ma, Lu-Fang
Low thermal quenching of metal halide-based metal-organic framework phosphor for light-emitting diodes.
Chemical science, 2024, 15, 14202-14208
1572238 CIFC22 H12 Br2 O SP 21 21 218.0277; 10.4982; 22.0586
90; 90; 90
1859.02Zhao, Zhengxing; Li, Yingxin; Jia, Shiqi; Peng, Lei; Zhang, Zian; Wu, Fengdi; Wang, Pengfei; Qin, Wenling; Lan, Yu; Yan, Hailong
Catalytic asymmetric functionalization and dearomatization of thiophenes.
Chemical science, 2024, 15, 14295-14303

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