Crystallography Open Database

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1570592 CIFC17 H14 F2P 21 21 218.6715; 9.651; 15.2097
90; 90; 90		1272.88Chakrabarti, Kaushik; Wade Wolfe, Michael M.; Guo, Shuo; Tucker, Joseph W.; Lee, Jisun; Szymczak, Nathaniel K.
A metal-free strategy to construct fluoroalkyl-olefin linkages using fluoroalkanes.
Chemical science, 2024, 15, 1752-1757
1570597 CIFC52 H64 F3 Fe Mn N7 O7 P3 SP -114.8784; 17.2401; 21.4396
90.821; 90.355; 98.1446		5443.2Lee, Justin L.; Biswas, Saborni; Ziller, Joseph W.; Bominaar, Emile L.; Hendrich, Michael P.; Borovik, A. S.
Accessing a synthetic Fe<sup>III</sup>Mn<sup>IV</sup> core to model biological heterobimetallic active sites.
Chemical science, 2024, 15, 2817-2826
1570598 CIFC53.5 H66 Cl3 F3 Fe Mn N7 O7 P3 SP -114.5521; 15.0662; 16.7358
70.9679; 65.6681; 82.915		3160.3Lee, Justin L.; Biswas, Saborni; Ziller, Joseph W.; Bominaar, Emile L.; Hendrich, Michael P.; Borovik, A. S.
Accessing a synthetic Fe<sup>III</sup>Mn<sup>IV</sup> core to model biological heterobimetallic active sites.
Chemical science, 2024, 15, 2817-2826
1570599 CIFC54 H65 Cl3 F6 Fe Mn N7 O10 P3 S2P 1 21/c 116.7414; 14.8414; 26.8159
90; 92.1641; 90		6658.1Lee, Justin L.; Biswas, Saborni; Ziller, Joseph W.; Bominaar, Emile L.; Hendrich, Michael P.; Borovik, A. S.
Accessing a synthetic Fe<sup>III</sup>Mn<sup>IV</sup> core to model biological heterobimetallic active sites.
Chemical science, 2024, 15, 2817-2826
1570601 CIFC15 H21 B Cl I O2P n a 2114.7648; 11.9997; 9.965
90; 90; 90		1765.53Seidler, Gesa; Schwenzer, Max; Clausen, Florian; Daniliuc, Constantin G.; Studer, Armido
Borylative transition metal-free couplings of vinyl iodides with various nucleophiles, alkenes or alkynes.
Chemical science, 2024, 15, 1672-1678
1570602 CIFC21 H33 B O2 SiP -19.2744; 11.9893; 21.6544
98.33; 102.067; 103.257		2244.36Seidler, Gesa; Schwenzer, Max; Clausen, Florian; Daniliuc, Constantin G.; Studer, Armido
Borylative transition metal-free couplings of vinyl iodides with various nucleophiles, alkenes or alkynes.
Chemical science, 2024, 15, 1672-1678
1570603 CIFC23 H29 B O4P 1 21/n 16.3808; 12.5531; 26.558
90; 91.822; 90		2126.2Seidler, Gesa; Schwenzer, Max; Clausen, Florian; Daniliuc, Constantin G.; Studer, Armido
Borylative transition metal-free couplings of vinyl iodides with various nucleophiles, alkenes or alkynes.
Chemical science, 2024, 15, 1672-1678
1570604 CIFC24 H31 B O2P 1 21/c 112.9545; 20.8834; 16.8105
90; 110.893; 90		4248.8Seidler, Gesa; Schwenzer, Max; Clausen, Florian; Daniliuc, Constantin G.; Studer, Armido
Borylative transition metal-free couplings of vinyl iodides with various nucleophiles, alkenes or alkynes.
Chemical science, 2024, 15, 1672-1678
1570605 CIFC24 H35 B O2 SiP 1 21/c 111.8688; 17.6865; 12.6092
90; 116.407; 90		2370.71Seidler, Gesa; Schwenzer, Max; Clausen, Florian; Daniliuc, Constantin G.; Studer, Armido
Borylative transition metal-free couplings of vinyl iodides with various nucleophiles, alkenes or alkynes.
Chemical science, 2024, 15, 1672-1678
1570606 CIFC27 H35 B Fe O2P -19.8635; 11.6173; 12.5223
100.723; 106.987; 111.523		1205.26Seidler, Gesa; Schwenzer, Max; Clausen, Florian; Daniliuc, Constantin G.; Studer, Armido
Borylative transition metal-free couplings of vinyl iodides with various nucleophiles, alkenes or alkynes.
Chemical science, 2024, 15, 1672-1678
1570619 CIFC3.39 H4.36 Mn0.12 N0.36 O0.24P 1 21/n 113.155; 12.7828; 15.378
90; 100.227; 90		2544.8Mahato, Samyadeb; VandeVen, Warren; MacNeil, Gregory A.; Pulfer, Jason M.; Storr, Tim
Untangling ancillary ligand donation <i>versus</i> locus of oxidation effects on metal nitride reactivity.
Chemical science, 2024, 15, 2211-2220
1570620 CIFC60.33 H36.33 O64.66 Zr12P -3 1 m26.659; 26.659; 10.103
90; 90; 120		6218.3Shiraishi, Kyoko; Otsubo, Kazuya; Kato, Kenichi; Sadakiyo, Masaaki
A novel threefold interpenetrated zirconium metal-organic framework exhibiting separation ability for strong acids.
Chemical science, 2024, 15, 1441-1448
1570621 CIFC29 H18 F3 NP 42/n :222.8051; 22.8051; 8.2792
90; 90; 90		4305.78Kato, Yugo; Nishimura, Kazutoshi; Nishii, Yuji; Hirano, Koji
Direct synthesis of spirobifluorenes by formal dehydrative coupling of biaryls and fluorenones.
Chemical science, 2024, 15, 2112-2117
1570622 CIFC38 H39 NP -110.9754; 12.115; 12.3347
116.431; 95.048; 94.47		1450.31Kato, Yugo; Nishimura, Kazutoshi; Nishii, Yuji; Hirano, Koji
Direct synthesis of spirobifluorenes by formal dehydrative coupling of biaryls and fluorenones.
Chemical science, 2024, 15, 2112-2117
1570623 CIFC94 H90 N2P 1 21/n 127.4355; 7.9543; 31.2422
90; 91.937; 90		6814.1Kato, Yugo; Nishimura, Kazutoshi; Nishii, Yuji; Hirano, Koji
Direct synthesis of spirobifluorenes by formal dehydrative coupling of biaryls and fluorenones.
Chemical science, 2024, 15, 2112-2117
1570624 CIFC64 H42 N2P 1 21/n 115.719; 8.3643; 33.8437
90; 101.487; 90		4360.59Kato, Yugo; Nishimura, Kazutoshi; Nishii, Yuji; Hirano, Koji
Direct synthesis of spirobifluorenes by formal dehydrative coupling of biaryls and fluorenones.
Chemical science, 2024, 15, 2112-2117
1570625 CIFC18 H19 N0.5P 1 21/c 115.0249; 11.6534; 16.3566
90; 97.312; 90		2840.61Kato, Yugo; Nishimura, Kazutoshi; Nishii, Yuji; Hirano, Koji
Direct synthesis of spirobifluorenes by formal dehydrative coupling of biaryls and fluorenones.
Chemical science, 2024, 15, 2112-2117
1570626 CIFC52 H42P -112.0253; 14.285; 15.2395
63.792; 67.462; 77.789		2166.5Kato, Yugo; Nishimura, Kazutoshi; Nishii, Yuji; Hirano, Koji
Direct synthesis of spirobifluorenes by formal dehydrative coupling of biaryls and fluorenones.
Chemical science, 2024, 15, 2112-2117
1570627 CIFC58 H45 Cl2 NP -110.381; 14.348; 15.6103
94.929; 102.901; 107.046		2138.07Kato, Yugo; Nishimura, Kazutoshi; Nishii, Yuji; Hirano, Koji
Direct synthesis of spirobifluorenes by formal dehydrative coupling of biaryls and fluorenones.
Chemical science, 2024, 15, 2112-2117
1570628 CIFC44 H26 Cl6 SP 1 21/c 112.2354; 14.2615; 20.8253
90; 98.248; 90		3596.33Kato, Yugo; Nishimura, Kazutoshi; Nishii, Yuji; Hirano, Koji
Direct synthesis of spirobifluorenes by formal dehydrative coupling of biaryls and fluorenones.
Chemical science, 2024, 15, 2112-2117
1570629 CIFC84 H92 S2P 1 21/c 122.0314; 12.4409; 26.6247
90; 112.159; 90		6758.6Kato, Yugo; Nishimura, Kazutoshi; Nishii, Yuji; Hirano, Koji
Direct synthesis of spirobifluorenes by formal dehydrative coupling of biaryls and fluorenones.
Chemical science, 2024, 15, 2112-2117
1570632 CIFC39 H41 Cu Ge N2P -110.65; 11.2963; 15.0976
111.368; 93.137; 92.33		1685.35Charman, Rex S. C.; Evans, Nick J.; English, Laura E.; Neale, Samuel E.; Vasko, Petra; Mahon, Mary F.; Liptrot, David J.
The structures and reactivity of NHC-supported copper(i) triphenylgermyls
Chemical Science, 2024, 15, 584-593
1570633 CIFC40 H43 Cu Ge N2P 1 21/n 18.9616; 19.7494; 20.04
90; 100.99; 90		3481.76Charman, Rex S. C.; Evans, Nick J.; English, Laura E.; Neale, Samuel E.; Vasko, Petra; Mahon, Mary F.; Liptrot, David J.
The structures and reactivity of NHC-supported copper(i) triphenylgermyls
Chemical Science, 2024, 15, 584-593
1570634 CIFC40 H46 Cu N3 OP c a 2116.2264; 10.8168; 20.4792
90; 90; 90		3594.46Charman, Rex S. C.; Evans, Nick J.; English, Laura E.; Neale, Samuel E.; Vasko, Petra; Mahon, Mary F.; Liptrot, David J.
The structures and reactivity of NHC-supported copper(i) triphenylgermyls
Chemical Science, 2024, 15, 584-593
1570635 CIFC92 H102 Cu2 Ge2 N4 S4P -113.1905; 18.6418; 20.1369
66.024; 81.401; 69.363		4233.9Charman, Rex S. C.; Evans, Nick J.; English, Laura E.; Neale, Samuel E.; Vasko, Petra; Mahon, Mary F.; Liptrot, David J.
The structures and reactivity of NHC-supported copper(i) triphenylgermyls
Chemical Science, 2024, 15, 584-593
1570636 CIFC50 H60 Cu Ge N3 SP 1 21/c 110.22373; 20.07164; 22.27774
90; 98.8634; 90		4516.96Charman, Rex S. C.; Evans, Nick J.; English, Laura E.; Neale, Samuel E.; Vasko, Petra; Mahon, Mary F.; Liptrot, David J.
The structures and reactivity of NHC-supported copper(i) triphenylgermyls
Chemical Science, 2024, 15, 584-593
1570637 CIFC53 H57 Cu Ge N2P 1 21/n 112.3095; 19.8911; 18.5854
90; 91.1959; 90		4549.63Charman, Rex S. C.; Evans, Nick J.; English, Laura E.; Neale, Samuel E.; Vasko, Petra; Mahon, Mary F.; Liptrot, David J.
The structures and reactivity of NHC-supported copper(i) triphenylgermyls
Chemical Science, 2024, 15, 584-593
1570638 CIFC90 H102 Cu2 Ge2 N4P -111.0264; 19.2655; 20.3965
86.283; 77.281; 73.472		4051.84Charman, Rex S. C.; Evans, Nick J.; English, Laura E.; Neale, Samuel E.; Vasko, Petra; Mahon, Mary F.; Liptrot, David J.
The structures and reactivity of NHC-supported copper(i) triphenylgermyls
Chemical Science, 2024, 15, 584-593
1570639 CIFC53 H57 Cu Ge N2P 1 21/n 114.9501; 19.7103; 16.1176
90; 105.269; 90		4581.74Charman, Rex S. C.; Evans, Nick J.; English, Laura E.; Neale, Samuel E.; Vasko, Petra; Mahon, Mary F.; Liptrot, David J.
The structures and reactivity of NHC-supported copper(i) triphenylgermyls
Chemical Science, 2024, 15, 584-593
1570640 CIFC59 H57 Cu Ge N4 O2P 1 21/n 111.48162; 30.4535; 14.25277
90; 94.8925; 90		4965.4Charman, Rex S. C.; Evans, Nick J.; English, Laura E.; Neale, Samuel E.; Vasko, Petra; Mahon, Mary F.; Liptrot, David J.
The structures and reactivity of NHC-supported copper(i) triphenylgermyls
Chemical Science, 2024, 15, 584-593
1570641 CIFC46 H55 Cu Ge N2P 21 21 2112.0126; 17.1438; 19.7933
90; 90; 90		4076.26Charman, Rex S. C.; Evans, Nick J.; English, Laura E.; Neale, Samuel E.; Vasko, Petra; Mahon, Mary F.; Liptrot, David J.
The structures and reactivity of NHC-supported copper(i) triphenylgermyls
Chemical Science, 2024, 15, 584-593
1570642 CIFC20 H26 O12 Ti2P 1 21/c 19.0139; 14.186; 8.9545
90; 90.487; 90		1145Hou, Jinle; Huang, Nahui; Acharya, Dinesh; Liu, Yuxin; Zhu, Jiaying; Teng, Jiaxin; Wang, Zhi; Qu, Konggang; Zhang, Xianxi; Sun, Di
All-catecholate-stabilized black titanium-oxo clusters for efficient photothermal conversion.
Chemical science, 2024, 15, 2655-2664
1570643 CIFC134 H100 O58 Ti16P -115.114; 16.444; 17.284
63.041; 64.513; 71.596		3417.2Hou, Jinle; Huang, Nahui; Acharya, Dinesh; Liu, Yuxin; Zhu, Jiaying; Teng, Jiaxin; Wang, Zhi; Qu, Konggang; Zhang, Xianxi; Sun, Di
All-catecholate-stabilized black titanium-oxo clusters for efficient photothermal conversion.
Chemical science, 2024, 15, 2655-2664
1570644 CIFC154 H136 O56 Ti16P -116.79; 16.977; 17.003
113.206; 113.379; 98.474		3814.6Hou, Jinle; Huang, Nahui; Acharya, Dinesh; Liu, Yuxin; Zhu, Jiaying; Teng, Jiaxin; Wang, Zhi; Qu, Konggang; Zhang, Xianxi; Sun, Di
All-catecholate-stabilized black titanium-oxo clusters for efficient photothermal conversion.
Chemical science, 2024, 15, 2655-2664
1570645 CIFC72 H79 O29 Ti8P -113.7327; 14.2235; 23.4194
87.685; 89.986; 66.441		4189.1Hou, Jinle; Huang, Nahui; Acharya, Dinesh; Liu, Yuxin; Zhu, Jiaying; Teng, Jiaxin; Wang, Zhi; Qu, Konggang; Zhang, Xianxi; Sun, Di
All-catecholate-stabilized black titanium-oxo clusters for efficient photothermal conversion.
Chemical science, 2024, 15, 2655-2664
1570646 CIFC59 H13 F25 N4 O S2P -19.774; 14.769; 18.881
95.08; 95.96; 92.17		2697Sun, Meng; Xie, Yongshu; Baryshnikov, Glib; Li, Chengjie; Sha, Feng; Wu, Xinyan; Ågren, Hans; Li, Shijun; Li, Qizhao
Mono- and bis-Pd(ii) complexes of N-confused dithiahexaphyrin(1.1.1.1.1.0) with the absorption and aromaticity modulated by Pd(ii) coordination, macrocycle contraction and ancillary ligands.
Chemical science, 2024, 15, 2047-2054
1570647 CIFC77 H27 Cl F25 N4 O P Pd S2P -116.9156; 17.3251; 19.0029
70.416; 65.162; 76.985		4738.3Sun, Meng; Xie, Yongshu; Baryshnikov, Glib; Li, Chengjie; Sha, Feng; Wu, Xinyan; Ågren, Hans; Li, Shijun; Li, Qizhao
Mono- and bis-Pd(ii) complexes of N-confused dithiahexaphyrin(1.1.1.1.1.0) with the absorption and aromaticity modulated by Pd(ii) coordination, macrocycle contraction and ancillary ligands.
Chemical science, 2024, 15, 2047-2054
1570648 CIFC59 H11 F25 N4 O Pd S2P -112.633; 16.87; 18.51
113.418; 96.893; 108.505		3292.5Sun, Meng; Xie, Yongshu; Baryshnikov, Glib; Li, Chengjie; Sha, Feng; Wu, Xinyan; Ågren, Hans; Li, Shijun; Li, Qizhao
Mono- and bis-Pd(ii) complexes of N-confused dithiahexaphyrin(1.1.1.1.1.0) with the absorption and aromaticity modulated by Pd(ii) coordination, macrocycle contraction and ancillary ligands.
Chemical science, 2024, 15, 2047-2054
1570649 CIFC52 H12 F20 N4 O Pd S2P -117.633; 18.145; 19.027
104.695; 103.672; 112.112		5067.6Sun, Meng; Xie, Yongshu; Baryshnikov, Glib; Li, Chengjie; Sha, Feng; Wu, Xinyan; Ågren, Hans; Li, Shijun; Li, Qizhao
Mono- and bis-Pd(ii) complexes of N-confused dithiahexaphyrin(1.1.1.1.1.0) with the absorption and aromaticity modulated by Pd(ii) coordination, macrocycle contraction and ancillary ligands.
Chemical science, 2024, 15, 2047-2054
1570650 CIFC87 H36 F25 N6 O P Pd2 S2P -114.977; 16.782; 16.991
106.814; 90.699; 107.905		3866Sun, Meng; Xie, Yongshu; Baryshnikov, Glib; Li, Chengjie; Sha, Feng; Wu, Xinyan; Ågren, Hans; Li, Shijun; Li, Qizhao
Mono- and bis-Pd(ii) complexes of N-confused dithiahexaphyrin(1.1.1.1.1.0) with the absorption and aromaticity modulated by Pd(ii) coordination, macrocycle contraction and ancillary ligands.
Chemical science, 2024, 15, 2047-2054
1570651 CIFC56 H40 N6 OP 1 21/c 113.956; 13.033; 23.58
90; 93.21; 90		4282.2Chatterjee, Abhijit; Chatterjee, Joy; Sappati, Subrahmanyam; Tanwar, Riteeka; Ambhore, Madan D.; Arfin, Habibul; Umesh, Rintu M.; Lahiri, Mayurika; Mandal, Pankaj; Hazra, Partha
Engineering TADF, mechanochromism, and second harmonic up-conversion properties in regioisomeric substitution space.
Chemical science, 2023, 14, 13832-13841
1570652 CIFC57 H42 Cl2 N6P 21 21 219.771; 21.156; 22.933
90; 90; 90		4741Chatterjee, Abhijit; Chatterjee, Joy; Sappati, Subrahmanyam; Tanwar, Riteeka; Ambhore, Madan D.; Arfin, Habibul; Umesh, Rintu M.; Lahiri, Mayurika; Mandal, Pankaj; Hazra, Partha
Engineering TADF, mechanochromism, and second harmonic up-conversion properties in regioisomeric substitution space.
Chemical science, 2023, 14, 13832-13841
1570653 CIFC58 H44 Cl4 N6P 1 21/c 112.415; 11.6613; 17.594
90; 109.655; 90		2398.8Chatterjee, Abhijit; Chatterjee, Joy; Sappati, Subrahmanyam; Tanwar, Riteeka; Ambhore, Madan D.; Arfin, Habibul; Umesh, Rintu M.; Lahiri, Mayurika; Mandal, Pankaj; Hazra, Partha
Engineering TADF, mechanochromism, and second harmonic up-conversion properties in regioisomeric substitution space.
Chemical science, 2023, 14, 13832-13841
1570654 CIFVP m m m10; 2.7732; 1.51
90; 90; 90		41.875Ortín-Rubio, Borja; Rostoll-Berenguer, Jaume; Vila, Carlos; Proserpio, Davide M.; Guillerm, Vincent; Juanhuix, Judith; Imaz, Inhar; Maspoch, Daniel
Net-clipping as a top-down approach for the prediction of topologies of MOFs built from reduced-symmetry linkers.
Chemical science, 2023, 14, 12984-12994
1570655 CIFSC 2 2 213.63202; 3.32551; 2.5554
90; 90; 90		30.865Ortín-Rubio, Borja; Rostoll-Berenguer, Jaume; Vila, Carlos; Proserpio, Davide M.; Guillerm, Vincent; Juanhuix, Judith; Imaz, Inhar; Maspoch, Daniel
Net-clipping as a top-down approach for the prediction of topologies of MOFs built from reduced-symmetry linkers.
Chemical science, 2023, 14, 12984-12994
1570656 CIFSC 2 2 214.20442; 3.37278; 3.16417
90; 90; 90		44.87Ortín-Rubio, Borja; Rostoll-Berenguer, Jaume; Vila, Carlos; Proserpio, Davide M.; Guillerm, Vincent; Juanhuix, Judith; Imaz, Inhar; Maspoch, Daniel
Net-clipping as a top-down approach for the prediction of topologies of MOFs built from reduced-symmetry linkers.
Chemical science, 2023, 14, 12984-12994
1570657 CIFSR 3 2 :H4.2493; 4.2493; 1.73409
90; 90; 120		27.117Ortín-Rubio, Borja; Rostoll-Berenguer, Jaume; Vila, Carlos; Proserpio, Davide M.; Guillerm, Vincent; Juanhuix, Judith; Imaz, Inhar; Maspoch, Daniel
Net-clipping as a top-down approach for the prediction of topologies of MOFs built from reduced-symmetry linkers.
Chemical science, 2023, 14, 12984-12994
1570658 CIFO4 S3P m m m5.2785; 5.2785; 5.2785
90; 90; 90		147.073Ortín-Rubio, Borja; Rostoll-Berenguer, Jaume; Vila, Carlos; Proserpio, Davide M.; Guillerm, Vincent; Juanhuix, Judith; Imaz, Inhar; Maspoch, Daniel
Net-clipping as a top-down approach for the prediction of topologies of MOFs built from reduced-symmetry linkers.
Chemical science, 2023, 14, 12984-12994
1570659 CIFO3 S4P 42/m c m2.45007; 2.45007; 4.89666
90; 90; 90		29.394Ortín-Rubio, Borja; Rostoll-Berenguer, Jaume; Vila, Carlos; Proserpio, Davide M.; Guillerm, Vincent; Juanhuix, Judith; Imaz, Inhar; Maspoch, Daniel
Net-clipping as a top-down approach for the prediction of topologies of MOFs built from reduced-symmetry linkers.
Chemical science, 2023, 14, 12984-12994
1570660 CIFC3 N OI 21 34.60193; 4.60193; 4.60193
90; 90; 90		97.459Ortín-Rubio, Borja; Rostoll-Berenguer, Jaume; Vila, Carlos; Proserpio, Davide M.; Guillerm, Vincent; Juanhuix, Judith; Imaz, Inhar; Maspoch, Daniel
Net-clipping as a top-down approach for the prediction of topologies of MOFs built from reduced-symmetry linkers.
Chemical science, 2023, 14, 12984-12994

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