Crystallography Open Database

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1571476 CIFC27 H17 N O5P b c a10.9082; 13.462; 28.21
90; 90; 90
4142.5Gaucherand, Arthur; Yen-Pon, Expédite; García-López, Diego; Naubron, Jean-Valère; Chentouf, Sara; Giorgi, Michel; Humbel, Stéphane; Jean, Marion; Rodriguez, Jean; Bonne, Damien
Padlocking dihydrofurannulation for the control of small degree of helicity built on a fused-tetracyclic core.
Chemical science, 2024, 15, 7300-7307
1571477 CIFC27 H20 N2 O3P 21 21 219.1876; 11.1452; 20.9565
90; 90; 90
2145.9Gaucherand, Arthur; Yen-Pon, Expédite; García-López, Diego; Naubron, Jean-Valère; Chentouf, Sara; Giorgi, Michel; Humbel, Stéphane; Jean, Marion; Rodriguez, Jean; Bonne, Damien
Padlocking dihydrofurannulation for the control of small degree of helicity built on a fused-tetracyclic core.
Chemical science, 2024, 15, 7300-7307
1571478 CIFC27 H16 O3P 1 21/n 110.93381; 15.53317; 11.17806
90; 92.8746; 90
1896.06Gaucherand, Arthur; Yen-Pon, Expédite; García-López, Diego; Naubron, Jean-Valère; Chentouf, Sara; Giorgi, Michel; Humbel, Stéphane; Jean, Marion; Rodriguez, Jean; Bonne, Damien
Padlocking dihydrofurannulation for the control of small degree of helicity built on a fused-tetracyclic core.
Chemical science, 2024, 15, 7300-7307
1571479 CIFC24 H29 Cl SiP b c a6.021; 26.469; 26.963
90; 90; 90
4297Song, Yulong; Fu, Chunling; Zheng, Jian; Ma, Shengming
Copper-catalyzed remote double functionalization of allenynes.
Chemical science, 2024, 15, 7789-7794
1571480 CIFC29 H36 B N O5P 1 21/c 117.1404; 28.846; 11.2819
90; 99.946; 90
5494.3Song, Yulong; Fu, Chunling; Zheng, Jian; Ma, Shengming
Copper-catalyzed remote double functionalization of allenynes.
Chemical science, 2024, 15, 7789-7794
1571481 CIFC22 H16 N2 O3P 21 21 216.3985; 11.144; 24.0417
90; 90; 90
1714.29Conboy, Aífe; Goodfellow, Alister S.; Kasten, Kevin; Dunne, Joanne; Cordes, David B.; Bühl, Michael; Smith, Andrew D.
De-epimerizing DyKAT of β-lactones generated by isothiourea-catalysed enantioselective [2 + 2] cycloaddition.
Chemical science, 2024, 15, 8896-8904
1571482 CIFC23 H23 Cl4 N3 O4P 21 21 218.043; 10.783; 28.473
90; 90; 90
2469.4Conboy, Aífe; Goodfellow, Alister S.; Kasten, Kevin; Dunne, Joanne; Cordes, David B.; Bühl, Michael; Smith, Andrew D.
De-epimerizing DyKAT of β-lactones generated by isothiourea-catalysed enantioselective [2 + 2] cycloaddition.
Chemical science, 2024, 15, 8896-8904
1571483 CIFC29 H35 B S2 Si2P 21 21 2111.2574; 12.8335; 19.7938
90; 90; 90
2859.65Adachi, Yohei; Kurihara, Maho; Yamada, Kohei; Arai, Fuka; Hattori, Yuto; Yamana, Keita; Kawasaki, Riku; Ohshita, Joji
Insights into mechanistic interpretation of crystalline-state reddish phosphorescence of non-planar π-conjugated organoboron compounds.
Chemical science, 2024, 15, 8127-8136
1571484 CIFC35 H43 B O2 S2P -19.0896; 11.2795; 15.8838
79.288; 79.038; 79.944
1554.47Adachi, Yohei; Kurihara, Maho; Yamada, Kohei; Arai, Fuka; Hattori, Yuto; Yamana, Keita; Kawasaki, Riku; Ohshita, Joji
Insights into mechanistic interpretation of crystalline-state reddish phosphorescence of non-planar π-conjugated organoboron compounds.
Chemical science, 2024, 15, 8127-8136
1571485 CIFC24.5 H11.5 B F11 S2P -112.643; 13.5587; 15.527
79.838; 69.254; 69.144
2322.1Adachi, Yohei; Kurihara, Maho; Yamada, Kohei; Arai, Fuka; Hattori, Yuto; Yamana, Keita; Kawasaki, Riku; Ohshita, Joji
Insights into mechanistic interpretation of crystalline-state reddish phosphorescence of non-planar π-conjugated organoboron compounds.
Chemical science, 2024, 15, 8127-8136
1571486 CIFC23 H8 B F11 S2P 1 21/c 116.9975; 15.1142; 8.3759
90; 101.075; 90
2111.7Adachi, Yohei; Kurihara, Maho; Yamada, Kohei; Arai, Fuka; Hattori, Yuto; Yamana, Keita; Kawasaki, Riku; Ohshita, Joji
Insights into mechanistic interpretation of crystalline-state reddish phosphorescence of non-planar π-conjugated organoboron compounds.
Chemical science, 2024, 15, 8127-8136
1571487 CIFC38 H50 B O2 S2P 1 21/c 117.971; 25.993; 15.818
90; 110.657; 90
6914Adachi, Yohei; Kurihara, Maho; Yamada, Kohei; Arai, Fuka; Hattori, Yuto; Yamana, Keita; Kawasaki, Riku; Ohshita, Joji
Insights into mechanistic interpretation of crystalline-state reddish phosphorescence of non-planar π-conjugated organoboron compounds.
Chemical science, 2024, 15, 8127-8136
1571488 CIFC18 H16 O2P b c a8.297; 11.4089; 29.4395
90; 90; 90
2786.73Li, Hao-Ran; Ran, Yi-An; Zhu, Yu-Yi; Guo, Weisi; Ni, Shao-Fei; Wen, Li-Rong; Li, Ming; Zhang, Lin-Bao
Electrochemical stereoselective synthesis of polysubstituted 1,4-dicarbonyl <i>Z</i>-alkenes <i>via</i> three-component coupling of sulfoxonium ylides and alkynes with water.
Chemical science, 2024, 15, 8156-8162
1571489 CIFC20 H20 O2P 1 21/n 110.7659; 14.5214; 11.4358
90; 110.658; 90
1672.87Li, Hao-Ran; Ran, Yi-An; Zhu, Yu-Yi; Guo, Weisi; Ni, Shao-Fei; Wen, Li-Rong; Li, Ming; Zhang, Lin-Bao
Electrochemical stereoselective synthesis of polysubstituted 1,4-dicarbonyl <i>Z</i>-alkenes <i>via</i> three-component coupling of sulfoxonium ylides and alkynes with water.
Chemical science, 2024, 15, 8156-8162
1571490 CIFC22 H20 OP 21 21 217.7777; 8.0764; 25.7905
90; 90; 90
1620.05Ding, 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
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
1571492 CIFC29 H19 N3 OP 1 21/n 118.684; 6.0072; 19.711
90; 102.008; 90
2163.9Zhou, Huayi; Li, Tengyue; Xie, Mingliang; Zhou, Yannan; Sun, Qikun; Zhang, Shi-Tong; Zhang, Yujian; Yang, Wenjun; Xue, Shanfeng
Improving electron transportation and operational lifetime of full color organic light emitting diodes through a "weak hydrogen bonding cage" structure.
Chemical science, 2024, 15, 8106-8111
1571503 CIFBa3 Cl F14 K Zr2P -4 m 25.7502; 5.7502; 10.2521
90; 90; 90
338.98Yan, Mei; Hu, Chun-Li; Tang, Ru-Ling; Yao, Wen-Dong; Liu, Wenlong; Guo, Sheng-Ping
KBa<sub>3</sub>M<sub>2</sub>F<sub>14</sub>Cl (M = Zr, Hf): novel short-wavelength mixed metal halides with the largest second-harmonic generation responses contributed by mixed functional moieties.
Chemical science, 2024, 15, 8500-8505
1571504 CIFBa3 Cl F14 Hf2 KP -4 m 25.7439; 5.7439; 10.2541
90; 90; 90
338.31Yan, Mei; Hu, Chun-Li; Tang, Ru-Ling; Yao, Wen-Dong; Liu, Wenlong; Guo, Sheng-Ping
KBa<sub>3</sub>M<sub>2</sub>F<sub>14</sub>Cl (M = Zr, Hf): novel short-wavelength mixed metal halides with the largest second-harmonic generation responses contributed by mixed functional moieties.
Chemical science, 2024, 15, 8500-8505
1571505 CIFC6 H7 F7 N2 O Sb2P -17.3227; 7.4727; 11.1037
75.512; 83.357; 85.846
583.73Wu, 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
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
1571507 CIFC55.5 H90 B3 Mg N3 O6P 1 21/c 111.5951; 19.7465; 24.9374
90; 96.33; 90
5674.92Shere, Henry T. W.; Liu, Han-Ying; Neale, Samuel E.; Hill, Michael S.; Mahon, Mary F.; McMullin, Claire L.
The borylamino-diborata-allyl anion.
Chemical science, 2024, 15, 7999-8007
1571508 CIFC60 H94 B3 Mg N3 O6P -110.6784; 12.5289; 22.541
98.706; 91.35; 99.801
2933.71Shere, Henry T. W.; Liu, Han-Ying; Neale, Samuel E.; Hill, Michael S.; Mahon, Mary F.; McMullin, Claire L.
The borylamino-diborata-allyl anion.
Chemical science, 2024, 15, 7999-8007
1571509 CIFC53 H89 B3 Mg N3 O6P -111.6016; 11.9817; 21.7312
93.165; 90.606; 114.468
2743.44Shere, Henry T. W.; Liu, Han-Ying; Neale, Samuel E.; Hill, Michael S.; Mahon, Mary F.; McMullin, Claire L.
The borylamino-diborata-allyl anion.
Chemical science, 2024, 15, 7999-8007
1571510 CIFC59 H94 B3 Ca N3 O6P -111.2516; 13.3172; 20.8818
83.912; 80.949; 77.803
3011.61Shere, Henry T. W.; Liu, Han-Ying; Neale, Samuel E.; Hill, Michael S.; Mahon, Mary F.; McMullin, Claire L.
The borylamino-diborata-allyl anion.
Chemical science, 2024, 15, 7999-8007
1571511 CIFC26 H26 O5 SiP 1 21/c 19.4544; 10.9663; 21.7055
90; 102.485; 90
2197.2Chinta, Bhavani Shankar; Sneddon, Dorian S.; Hoye, Thomas R.
Cascade reactions of HDDA-benzynes with tethered cyclohexadienones: strain-driven events originating from <i>ortho</i>-annulated benzocyclobutenes.
Chemical science, 2024, 15, 8181-8189
1571512 CIFC32.5 H32.5 Cl1.5 O9 SiP -19.514; 12.361; 13.998
76.32; 77.845; 79.645
1548.9Chinta, Bhavani Shankar; Sneddon, Dorian S.; Hoye, Thomas R.
Cascade reactions of HDDA-benzynes with tethered cyclohexadienones: strain-driven events originating from <i>ortho</i>-annulated benzocyclobutenes.
Chemical science, 2024, 15, 8181-8189
1571513 CIFC32 H42 N2 O9 Os SiP 1 21/c 112.5341; 19.6037; 13.2334
90; 91.919; 90
3249.8Chinta, Bhavani Shankar; Sneddon, Dorian S.; Hoye, Thomas R.
Cascade reactions of HDDA-benzynes with tethered cyclohexadienones: strain-driven events originating from <i>ortho</i>-annulated benzocyclobutenes.
Chemical science, 2024, 15, 8181-8189
1571514 CIFC247 H276 O48 Si8P -112.6362; 18.9096; 25.048
71.929; 86.176; 73.612
5457.3Chinta, Bhavani Shankar; Sneddon, Dorian S.; Hoye, Thomas R.
Cascade reactions of HDDA-benzynes with tethered cyclohexadienones: strain-driven events originating from <i>ortho</i>-annulated benzocyclobutenes.
Chemical science, 2024, 15, 8181-8189
1571516 CIFC39 H27 N3 O11 S4 Zn2P -15.924; 18.3064; 18.6204
106.425; 98.852; 92.567
1905.5Sun, Huili; Zhang, Qiangsheng; Meng, Liuli; Wang, Zhonghao; Fan, Yanan; Mayor, Marcel; Pan, Mei; Su, Cheng-Yong
Thermal control over phosphorescence or thermally activated delayed fluorescence in a metal-organic framework.
Chemical science, 2024, 15, 8905-8912
1571517 CIFC29 H14 Al3 O26.28 S5.14I 4/m m m21.3855; 21.3855; 27.7201
90; 90; 90
12677.5Yu, Liang; He, Meng; Yao, Jinze; Xia, Qibin; Yang, Sihai; Li, Jing; Wang, Hao
A robust aluminum-octacarboxylate framework with <b>scu</b> topology for selective capture of sulfur dioxide.
Chemical science, 2024, 15, 8530-8535
1571518 CIFC29 H26 Al3 O16I 4/m m m21.5005; 21.5005; 28.4908
90; 90; 90
13170.5Yu, Liang; He, Meng; Yao, Jinze; Xia, Qibin; Yang, Sihai; Li, Jing; Wang, Hao
A robust aluminum-octacarboxylate framework with <b>scu</b> topology for selective capture of sulfur dioxide.
Chemical science, 2024, 15, 8530-8535
1571519 CIFC20 H19 N O3P 1 c 113.4572; 9.9639; 12.5603
90; 102.524; 90
1644.09Scrivener, Sarah G.; Wang, Yi-Ming
A C-H functionalization approach to diverse nitrogenous scaffolds through conjugate addition of catalytic allyliron nucleophiles.
Chemical science, 2024, 15, 8850-8857
1571520 CIFC40 H38 F12 N8 O8 P2 RuP -113.1278; 13.7431; 14.5832
86.847; 75.173; 69.277
2377.1Han, Wang-Kang; Li, Jiayu; Zhu, Ruo-Meng; Wei, Min; Xia, Shu-Kun; Fu, Jia-Xing; Zhang, Jinfang; Pang, Huan; Li, Ming-De; Gu, Zhi-Guo
Photosensitizing metal covalent organic framework with fast charge transfer dynamics for efficient CO<sub>2</sub> photoreduction.
Chemical science, 2024, 15, 8422-8429
1571524 CIFC48 H34 Br2 N2 O4P 1 21/n 112.1612; 10.2907; 36.8655
90; 96.834; 90
4580.84Lin, 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
1571525 CIFC51 H42 Br2 N2 O7C 1 2 136.1548; 10.7003; 12.0413
90; 97.414; 90
4619.44Lin, 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
1571526 CIFC48 H34 Br2 N2 O4C 1 2 136.5216; 10.8114; 12.1409
90; 97.5803; 90
4751.94Lin, 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
1571527 CIFC96 H70 Br4 N4 O10P 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
1571528 CIFC31 H27 Br N2 O2P 1 21/n 17.7396; 26.8784; 12.574
90; 105.563; 90
2519.8Grzelak, Magdalena; Kumar, Dharmendra; Kochman, Michał Andrzej; Morawiak, Maja; Wiosna-Sałyga, Gabriela; Kubas, Adam; Data, Przemysław; Lindner, Marcin
An unprecedented roll-off ratio in high-performing red TADF OLED emitters featuring 2,3-indole-annulated naphthalene imide and auxiliary donors.
Chemical science, 2024, 15, 8404-8413
1571529 CIFC50 H49 N3 O4P 1 21/c 116.6094; 9.5173; 27.5112
90; 104.757; 90
4205.4Grzelak, Magdalena; Kumar, Dharmendra; Kochman, Michał Andrzej; Morawiak, Maja; Wiosna-Sałyga, Gabriela; Kubas, Adam; Data, Przemysław; Lindner, Marcin
An unprecedented roll-off ratio in high-performing red TADF OLED emitters featuring 2,3-indole-annulated naphthalene imide and auxiliary donors.
Chemical science, 2024, 15, 8404-8413
1571530 CIFC44 H37 Cl2 N3 O3P 1 21/c 123.9323; 11.4133; 13.3857
90; 97.5023; 90
3624.96Grzelak, Magdalena; Kumar, Dharmendra; Kochman, Michał Andrzej; Morawiak, Maja; Wiosna-Sałyga, Gabriela; Kubas, Adam; Data, Przemysław; Lindner, Marcin
An unprecedented roll-off ratio in high-performing red TADF OLED emitters featuring 2,3-indole-annulated naphthalene imide and auxiliary donors.
Chemical science, 2024, 15, 8404-8413
1571531 CIFC42 H42 N3 O4P -111.2686; 12.7274; 13.7006
113.329; 94.216; 104.544
1713.09Grzelak, Magdalena; Kumar, Dharmendra; Kochman, Michał Andrzej; Morawiak, Maja; Wiosna-Sałyga, Gabriela; Kubas, Adam; Data, Przemysław; Lindner, Marcin
An unprecedented roll-off ratio in high-performing red TADF OLED emitters featuring 2,3-indole-annulated naphthalene imide and auxiliary donors.
Chemical science, 2024, 15, 8404-8413
1571532 CIFC45 H36 N2 O2P b c a11.4231; 13.6228; 44.313
90; 90; 90
6895.8Grzelak, Magdalena; Kumar, Dharmendra; Kochman, Michał Andrzej; Morawiak, Maja; Wiosna-Sałyga, Gabriela; Kubas, Adam; Data, Przemysław; Lindner, Marcin
An unprecedented roll-off ratio in high-performing red TADF OLED emitters featuring 2,3-indole-annulated naphthalene imide and auxiliary donors.
Chemical science, 2024, 15, 8404-8413
1571533 CIFC38 H26 N O PP 1 21/n 115.256; 8.189; 22.995
90; 93.293; 90
2868Zhong, Daokun; Liu, Siqi; Yue, Ling; Feng, Zhao; Wang, Hongyan; Yang, Peng; Su, Bochao; Yang, Xiaolong; Sun, Yuanhui; Zhou, Guijiang
Achieving pure room temperature phosphorescence (RTP) in phenoselenazine-based organic emitters through synergism among heavy atom effect, enhanced n → π* transitions and magnified electron coupling by the A-D-A molecular configuration.
Chemical science, 2024, 15, 9112-9119
1571534 CIFC24 H15 Mn2 N O11P -19.0789; 11.2974; 12.713
110.2; 94.41; 92.531
1216.63Eastwood, Jonathan B.; Burden, Thomas J.; Hammarback, L. Anders; Horbaczewskyj, Chris; Tanner, Theo F. N.; Clark, Ian P.; Greetham, Gregory; Towrie, Michael; Fairlamb, Ian J. S.; Lynam, Jason M.
The importance of understanding (pre)catalyst activation in versatile C-H bond functionalisations catalysed by [Mn<sub>2</sub>(CO)<sub>10</sub>].
Chemical science, 2024, 15, 9183-9191
1571535 CIFC129 H104 B2 Cl N Os P4P -117.3078; 17.5817; 18.5767
79.878; 73.879; 87.864
5345.7Zheng, Xuejuan; Huang, Fanping; Li, Xinyuan; Zhuo, Kaiyue; Chen, Dafa; Luo, Ming; Xia, Haiping
Isomerization reactions of metal vinylidene units.
Chemical science, 2024, 15, 8443-8450
1571536 CIFC65 H53 B Cl4 F4 N Os P3P 1 21/n 122.014; 21.683; 12.1814
90; 98.337; 90
5753.1Zheng, Xuejuan; Huang, Fanping; Li, Xinyuan; Zhuo, Kaiyue; Chen, Dafa; Luo, Ming; Xia, Haiping
Isomerization reactions of metal vinylidene units.
Chemical science, 2024, 15, 8443-8450
1571537 CIFC71 H56 B Br Cl4 F4 N Os P3 SP -110.0004; 11.4627; 27.876
101.832; 93.282; 91.924
3119.1Zheng, Xuejuan; Huang, Fanping; Li, Xinyuan; Zhuo, Kaiyue; Chen, Dafa; Luo, Ming; Xia, Haiping
Isomerization reactions of metal vinylidene units.
Chemical science, 2024, 15, 8443-8450
1571538 CIFC119 H108 B2 Cl11 N Os P4P -115.7974; 17.7933; 20.4463
75.963; 89.72; 73.086
5321Zheng, Xuejuan; Huang, Fanping; Li, Xinyuan; Zhuo, Kaiyue; Chen, Dafa; Luo, Ming; Xia, Haiping
Isomerization reactions of metal vinylidene units.
Chemical science, 2024, 15, 8443-8450
1571539 CIFC73 H61 B Cl6 F4 N Os P3 SP -19.9632; 11.5217; 29.202
78.917; 82.668; 88.004
3262.6Zheng, Xuejuan; Huang, Fanping; Li, Xinyuan; Zhuo, Kaiyue; Chen, Dafa; Luo, Ming; Xia, Haiping
Isomerization reactions of metal vinylidene units.
Chemical science, 2024, 15, 8443-8450

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