Crystallography Open Database

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9016429 CIFB H2 O2P 1 21/c 17.409; 7.666; 7.0421
90; 116.04; 90
359.371Baber, R. A.; Norman, N. C.; Orpen, A. G.; Rossi, J.
The solid-state structure of diboronic acid, B2(OH)4
New Journal of Chemistry, 2003, 27, 772-775
7100749 CIFC25 H21 N5 O4P 1 21/c 118.021; 8.0777; 16.7769
90; 115.523; 90
2203.86Evans, Louise S.; Gale, Philip A.; Light, Mark E.; Quesada, Roberto
Pyrrolylamidourea based anion receptors
New Journal of Chemistry, 2006, 30, 1019
7100748 CIFC41 H56 N6 O3 SP 1 2/c 122.9059; 8.5806; 40.738
90; 93.308; 90
7993.6Evans, Louise S.; Gale, Philip A.; Light, Mark E.; Quesada, Roberto
Pyrrolylamidourea based anion receptors
New Journal of Chemistry, 2006, 30, 1019
7100747 CIFC18 H17 N3 OP 1 21/n 110.99; 18.366; 15.123
90; 96.53; 90
3033Evans, Louise S.; Gale, Philip A.; Light, Mark E.; Quesada, Roberto
Pyrrolylamidourea based anion receptors
New Journal of Chemistry, 2006, 30, 1019
7063213 CIFC21 H28 Br N3 SP 1 21/c 113.7731; 9.3347; 16.8784
90; 98.835; 90
2144.27Huang, Haowen; Cao, Yasong; Zhao, Zhonghua; Xu, Jiatong; Zeng, Cheng; Shen, Richao; Lv, Jiawei; Lei, Ziqiang; Ma, Hengchang
Functional Tails Decisive Photoluminescence Emissions and the Advanced Applications in the Field of Time-Resolved Information Input and Erasure
New Journal of Chemistry, 2024
7063212 CIFC20 H24 Br NP b c a16.3774; 7.78421; 27.7655
90; 90; 90
3539.69Huang, Haowen; Cao, Yasong; Zhao, Zhonghua; Xu, Jiatong; Zeng, Cheng; Shen, Richao; Lv, Jiawei; Lei, Ziqiang; Ma, Hengchang
Functional Tails Decisive Photoluminescence Emissions and the Advanced Applications in the Field of Time-Resolved Information Input and Erasure
New Journal of Chemistry, 2024
7063211 CIFC20 H23 N O2P -18.0745; 10.6294; 11.2471
102.303; 109.671; 103.453
838.09Huang, Haowen; Cao, Yasong; Zhao, Zhonghua; Xu, Jiatong; Zeng, Cheng; Shen, Richao; Lv, Jiawei; Lei, Ziqiang; Ma, Hengchang
Functional Tails Decisive Photoluminescence Emissions and the Advanced Applications in the Field of Time-Resolved Information Input and Erasure
New Journal of Chemistry, 2024
7063210 CIFC30 H28 I4 N6 Pt2C 1 2 114.136; 8.7735; 17.072
90; 97.292; 90
2100.2Naskar, Rajat; Mondal, Bhaskar; Sengupta, Diya; Ghosh, Aninda; Garai, Somenath; Maity, Ramananda
Dinuclear platinum(II) complexes with biphenyl-based bis-carbene ligands
New Journal of Chemistry, 2024
7063209 CIFC16 H14 N2 Ni O2P b c a7.465; 13.788; 26.074
90; 90; 90
2683.7İNCİ ÖZBAĞCI, Duygu; Ilkar Erdagi, Sevinc; Aydın, İpek; Aydin, Rahmiye; Zorlu, Yunus; Arı, Ferda
A Comparative study on the synthesis and crystal structures of Ni(II) complexes bearing tetradentate N2O2 donor Schiff bases: Biomolecular interactions, cytotoxicities and molecular docking
New Journal of Chemistry, 2024
7063208 CIFC20 H14 N2 Ni O2P 21 21 215.4386; 16.592; 17.27
90; 90; 90
1558.4İNCİ ÖZBAĞCI, Duygu; Ilkar Erdagi, Sevinc; Aydın, İpek; Aydin, Rahmiye; Zorlu, Yunus; Arı, Ferda
A Comparative study on the synthesis and crystal structures of Ni(II) complexes bearing tetradentate N2O2 donor Schiff bases: Biomolecular interactions, cytotoxicities and molecular docking
New Journal of Chemistry, 2024
7063207 CIFC20 H16 N2 O2P 1 21/c 15.9603; 16.543; 16.323
90; 91.415; 90
1609İNCİ ÖZBAĞCI, Duygu; Ilkar Erdagi, Sevinc; Aydın, İpek; Aydin, Rahmiye; Zorlu, Yunus; Arı, Ferda
A Comparative study on the synthesis and crystal structures of Ni(II) complexes bearing tetradentate N2O2 donor Schiff bases: Biomolecular interactions, cytotoxicities and molecular docking
New Journal of Chemistry, 2024
7063206 CIFC138 H88 Cu6 N36 O14P -114.4764; 15.1477; 16.438
106.667; 95.92; 110.424
3152.1Bracken, Matthew L.; Fernandes, Manuel A.; Wamwangi, Daniel; Munro, Orde Q.
Structural basis for Cu(ii) metallocycle hexamer formation
New Journal of Chemistry, 2024
7063205 CIFC121 H112 Cu6 N18 O23P -110.8162; 17.0096; 17.4195
106.572; 100.636; 107.752
2793Bracken, Matthew L.; Fernandes, Manuel A.; Wamwangi, Daniel; Munro, Orde Q.
Structural basis for Cu(ii) metallocycle hexamer formation
New Journal of Chemistry, 2024
7063204 CIFC129.5 H84 Cu6 N30 O17.5P -112.8621; 14.6778; 17.1404
76.085; 70.053; 81.249
2943.8Bracken, Matthew L.; Fernandes, Manuel A.; Wamwangi, Daniel; Munro, Orde Q.
Structural basis for Cu(ii) metallocycle hexamer formation
New Journal of Chemistry, 2024
7063203 CIFC57 H60 Cl2 S2P -114.4868; 15.5221; 22.5994
75.521; 80.754; 84.376
4847.6Hara, Yasuto; Kozuka, Kumpei; Imato, Keiichi; Akiyama, Seiji; Ishida, Mio; Ooyama, Yousuke
Synthesis, optical and electrochemical properties of 1,1',3,3'-tetraaryl-4,4'-bibenzo[c]thiophene derivatives with same or different aryl substituents on the thiophene rings
New Journal of Chemistry, 2024
7063202 CIFC71 H43 Cl20 Cr Fe N8 O2 SnP c c n18.8458; 29.6617; 27.42
90; 90; 90
15327.7Finogenov, Daniil; Faraonov, Maxim A.; Kopylova, Alina S.; Ivanov, Timur E.; Romanenko, Nikita R.; Yakushev, Ilya; Konarev, Dmitri V.; Stuzhin, Pavel A.
Perchlorinated vanadyl tetrapyrazinoporphyrazine: spectral, redox and magnetic properties
New Journal of Chemistry, 2024
7063201 CIFC28 H20 N4 O2P -16.4328; 9.342; 9.841
105.347; 105.02; 91.233
548.2Baskar, Shyamvarnan; Kole, Goutam Kumar
3-Pyridylvinyl benzoxazole derived multifunctional organic materials - from solid state photoreactivity to photophysical and electrochemical properties
New Journal of Chemistry, 2024
7063200 CIFC16 H13 F3 N2 O4 SP -16.6963; 7.3887; 17.6221
80.201; 81.214; 76.968
831.08Baskar, Shyamvarnan; Kole, Goutam Kumar
3-Pyridylvinyl benzoxazole derived multifunctional organic materials - from solid state photoreactivity to photophysical and electrochemical properties
New Journal of Chemistry, 2024
7063199 CIFC15 H13 I N2 O3P 1 21/n 17.203; 16.679; 13.419
90; 92.582; 90
1610.5Baskar, Shyamvarnan; Kole, Goutam Kumar
3-Pyridylvinyl benzoxazole derived multifunctional organic materials - from solid state photoreactivity to photophysical and electrochemical properties
New Journal of Chemistry, 2024
7063198 CIFC14 H10 N2 OP 1 21/n 16.5833; 13.825; 24.715
90; 91.627; 90
2248.5Baskar, Shyamvarnan; Kole, Goutam Kumar
3-Pyridylvinyl benzoxazole derived multifunctional organic materials - from solid state photoreactivity to photophysical and electrochemical properties
New Journal of Chemistry, 2024
7063197 CIFC44 H60 Co F6 N2 P3 S4P -112.2405; 13.8324; 16.1225
71.561; 84.15; 89.844
2574.9Srivastava, Devyani; Kushwaha, Aparna; Sudheer,; Kociok-Köhn, Gabriele; Singh, Ashish Kumar; Muddassir, Mohd.; Kumar, Abhinav
1,2-Bis-(diphenylphosphino)ethane (dppe) appended cobalt(iii)-dithiocarbamates as single source precursors of cobalt sulfide/cobalt phosphide composites: apt electrocatalytic materials for water splitting reactions
New Journal of Chemistry, 2024
7063196 CIFC40 H52 Co F6 N2 P3 S4I 1 2/a 116.504; 16.1848; 18.6771
90; 116.071; 90
4481.3Srivastava, Devyani; Kushwaha, Aparna; Sudheer,; Kociok-Köhn, Gabriele; Singh, Ashish Kumar; Muddassir, Mohd.; Kumar, Abhinav
1,2-Bis-(diphenylphosphino)ethane (dppe) appended cobalt(iii)-dithiocarbamates as single source precursors of cobalt sulfide/cobalt phosphide composites: apt electrocatalytic materials for water splitting reactions
New Journal of Chemistry, 2024
7063195 CIFC36 H44 Co F6 N2 P3 S4C 1 2/c 117.4123; 17.6371; 14.0413
90; 108.348; 90
4092.9Srivastava, Devyani; Kushwaha, Aparna; Sudheer,; Kociok-Köhn, Gabriele; Singh, Ashish Kumar; Muddassir, Mohd.; Kumar, Abhinav
1,2-Bis-(diphenylphosphino)ethane (dppe) appended cobalt(iii)-dithiocarbamates as single source precursors of cobalt sulfide/cobalt phosphide composites: apt electrocatalytic materials for water splitting reactions
New Journal of Chemistry, 2024
7063194 CIFC8 H6 Cl N6 O9 RuP -111.832; 10.309; 7.057
100.36; 103.78; 73.31
795Alhadhrami, Abdulrahman
Nano-Crystallites of Ruthenium(III) Violurate Complex: Synthesis, Characterization, PXRD and DFT Structural Analysis. DNA/ HSA -Binding, Antiviral Activity Against COVID-19 and Molecular Docking Study
New Journal of Chemistry, 2024
7063193 CIFC38 H30 N8 O2 ZnP 1 21/n 111.1706; 16.9294; 17.7601
90; 98.832; 90
3318.8Singh, Simranjeet; Choudhary, Mukesh
Synthesis of Zn(ii) coordination complexes, their molecular design and docking with SARS-CoV-2 RBD protein and Omicron spike protein
New Journal of Chemistry, 2024
7063192 CIFC21 H23 Cl N6 O5 ZnP 1 21/n 17.6526; 22.902; 13.4603
90; 95.463; 90
2348.3Singh, Simranjeet; Choudhary, Mukesh
Synthesis of Zn(ii) coordination complexes, their molecular design and docking with SARS-CoV-2 RBD protein and Omicron spike protein
New Journal of Chemistry, 2024
7063191 CIFC186 H84 Cl2 N4P -113.9175; 19.587; 20.4465
89.537; 85.172; 88.474
5551.9Sobov, Pavel A.; Faraonov, Maxim A.; Khasanov, Salavat S.; Otsuka, Akihiro; Yamochi, Hideki; Kitagawa, Hiroshi; Konarev, Dmitri V.
Monomers and Dimers of Fullerenes in the Radical Anion Salts with Dye: (Astrophloxine+)2{C60(•-)}2 and (Astrophloxine+)2{C70(-)}2. Suppression of the C60(•-) Dimerization by π-Stacking
New Journal of Chemistry, 2024
7063190 CIFC97 H33 N2P 1 21/n 110.6964; 15.0127; 33.7803
90; 92.748; 90
5418.3Sobov, Pavel A.; Faraonov, Maxim A.; Khasanov, Salavat S.; Otsuka, Akihiro; Yamochi, Hideki; Kitagawa, Hiroshi; Konarev, Dmitri V.
Monomers and Dimers of Fullerenes in the Radical Anion Salts with Dye: (Astrophloxine+)2{C60(•-)}2 and (Astrophloxine+)2{C70(-)}2. Suppression of the C60(•-) Dimerization by π-Stacking
New Journal of Chemistry, 2024
7063189 CIFC15 H16 Br2 Cu N6 OP 1 21/c 111.651; 8.625; 17.945
90; 93.08; 90
1801Roy, Indrajit; Muley, Arabinda; Mathur, Shobhit; Verma, Anushka; Kumawat, Manoj Kumar; Maji, Somnath
Triazine-based mononuclear copper() cis-dichloro and dibromo complexes as functional biomimetic model systems for phenoxazinone synthase and catecholase activities
New Journal of Chemistry, 2024
7063188 CIFC16 H18 Cl2 Cu N6 OP -18.2703; 9.9089; 12.7807
71.309; 73.3; 76.991
940.02Roy, Indrajit; Muley, Arabinda; Mathur, Shobhit; Verma, Anushka; Kumawat, Manoj Kumar; Maji, Somnath
Triazine-based mononuclear copper() cis-dichloro and dibromo complexes as functional biomimetic model systems for phenoxazinone synthase and catecholase activities
New Journal of Chemistry, 2024
7063187 CIFC21 H14 Br N OP -18.6408; 9.9341; 10.3685
98.203; 101.166; 103.107
834.05Altia, Minakshi; Anbarasan, Pazhamalai
α-Hydroxydimethylacetal/ketal as α-hydroxycarbonyl equivalent in interrupted Heyns/Amadori rearrangement: Regioselective synthesis of substituted C2- and C3-acylindoles
New Journal of Chemistry, 2024
7063186 CIFC11 H11 N OC 1 2/c 113.5293; 7.3263; 19.0986
90; 99.741; 90
1865.75Altia, Minakshi; Anbarasan, Pazhamalai
α-Hydroxydimethylacetal/ketal as α-hydroxycarbonyl equivalent in interrupted Heyns/Amadori rearrangement: Regioselective synthesis of substituted C2- and C3-acylindoles
New Journal of Chemistry, 2024
7063185 CIFC16 H13 N OP -17.4062; 7.8098; 10.9025
101.137; 93.235; 96.394
612.92Altia, Minakshi; Anbarasan, Pazhamalai
α-Hydroxydimethylacetal/ketal as α-hydroxycarbonyl equivalent in interrupted Heyns/Amadori rearrangement: Regioselective synthesis of substituted C2- and C3-acylindoles
New Journal of Chemistry, 2024
7063184 CIFC30 H24 Br4 N2 Ni O2C 1 2 114.043; 10.9134; 10.1076
90; 116.942; 90
1380.9Samanta, Bidhan Chandra; Das, Arpita; Maity, Ribhu; Sarkar, Tuhin; Das, Priyanka; Brandão, Paula; Maity, Tithi; Sarkar, Keka
Synthesis, Crystal structure, Lipophilicity, Antioxidant, Binding interaction and Antibacterial investigation against Methicillin-Resistant Staphylococcus aureus of Ni(II) Schiff base complex: Combined Theoretical and Experimental Approaches
New Journal of Chemistry, 2024
7063183 CIFC26 H21 N3 O SeP 1 21/n 115.8116; 7.3706; 20.2225
90; 111.506; 90
2192.7Choudhuri, Tathagata; Paul, Suvam; Sikdar, Papiya; Das, Sourav; Sawant, Sanghapal D.; Bagdi, Avik Kumar
I2-Catalyzed Three-Component Synthesis of 3-Selenylated Pyrazolo[1,5-a]pyrimidines
New Journal of Chemistry, 2024
7063182 CIFC21 H15 Cl N2 OP 21 21 217.2658; 7.9217; 29.7691
90; 90; 90
1713.43Jat, Ram Singh; Singh, Gautami; Bhanuchandra, M.
KHMDS Mediated Ring-Opening/Reconstruction of Anthranils with Arylacetonitriles: Synthesis of Multisubstituted 2-Aminoquinoline N-Oxides
New Journal of Chemistry, 2024
7063181 CIFC15 H12 N2 OP 1 21/c 110.8378; 7.4709; 15.5056
90; 103.094; 90
1222.8Jat, Ram Singh; Singh, Gautami; Bhanuchandra, M.
KHMDS Mediated Ring-Opening/Reconstruction of Anthranils with Arylacetonitriles: Synthesis of Multisubstituted 2-Aminoquinoline N-Oxides
New Journal of Chemistry, 2024
7063180 CIFC36 H29 F N4 O3P 1 21/n 111.1333; 11.4934; 22.104
90; 91.27; 90
2827.7Baddepuri, Sravanthi; Rama Krishna, G.; Kumari, Jyothi; Dharmarajan, Sriram; Basavoju, Srinivas
Ultrasound-assisted ionic liquid-mediated green method for synthesis of 1,3-diphenylpyrazole-based spirooxindolopyrrolizidines, their anti-tubercular activity, molecular docking study and ADME predictions
New Journal of Chemistry, 2024
7063179 CIFC3.17 H2.67 Br0.17 N0.33 O0.33C 1 2/c 121.8407; 6.7167; 24.668
90; 109.105; 90
3419.41Gond, Kavyashree Kuppayya; Maddani, Mahagundappa Rachappa
Facile synthesis of spiro-pyrazolone-tetrahydrofurans/pyrans: ipso-cyclization of arylidene pyrazolones with haloalcohols
New Journal of Chemistry, 2024
7063178 CIFC20 H20 N2 O3P 21 21 217.7915; 12.8038; 17.2663
90; 90; 90
1722.5Gond, Kavyashree Kuppayya; Maddani, Mahagundappa Rachappa
Facile synthesis of spiro-pyrazolone-tetrahydrofurans/pyrans: ipso-cyclization of arylidene pyrazolones with haloalcohols
New Journal of Chemistry, 2024
7063177 CIFC18 H40 N2 O10P 1 21/n 15.3882; 14.1701; 14.4214
90; 95.402; 90
1096.2Lepcha, Gerald; Pal, Indrajit; Majumdar, Santanu; Dhasmana, Yogesh; Mondal, Sanjay; Zangrando, Ennio; Chopra, Deepak; Dey, Biswajit
Solvent and Stoichiometry-dependent Versatile Organogelation and Robust Crystallization from Supramolecular Association of Adipic Acid and Triethanolamine
New Journal of Chemistry, 2024
7063176 CIFC9 H20 N O5P 1 21/n 15.4015; 14.376; 14.421
90; 94.264; 90
1116.7Lepcha, Gerald; Pal, Indrajit; Majumdar, Santanu; Dhasmana, Yogesh; Mondal, Sanjay; Zangrando, Ennio; Chopra, Deepak; Dey, Biswajit
Solvent and Stoichiometry-dependent Versatile Organogelation and Robust Crystallization from Supramolecular Association of Adipic Acid and Triethanolamine
New Journal of Chemistry, 2024
7063175 CIFC20 H52 B12 N O2P 1 21/n 19.3412; 21.862; 14.5823
90; 95.341; 90
2965Kolbunova, Anastasia V.; Klyukin, Ilya N.; Novikov, Alexander S.; Nelyubin, Alexey V.; Zhdanov, Andrey P.; Kubasov, Alexey S.; Selivanov, Nikita A.; Bykov, Alexander Yu.; Zhizhin, Konstantin Yu.; Kuznetsov, Nikolay T.
Carboxonium derivatives based on closo-dodecaborate anions [1,2-B12H10O2CR]−: synthesis and molecular orbital analysis
New Journal of Chemistry, 2024
7063174 CIFC23 H51 B12 N O2P 1 21/c 117.052; 11.397; 16.762
90; 107.565; 90
3105.7Kolbunova, Anastasia V.; Klyukin, Ilya N.; Novikov, Alexander S.; Nelyubin, Alexey V.; Zhdanov, Andrey P.; Kubasov, Alexey S.; Selivanov, Nikita A.; Bykov, Alexander Yu.; Zhizhin, Konstantin Yu.; Kuznetsov, Nikolay T.
Carboxonium derivatives based on closo-dodecaborate anions [1,2-B12H10O2CR]−: synthesis and molecular orbital analysis
New Journal of Chemistry, 2024
7063173 CIFC19 H51 B12 N O2P 1 21/n 19.167; 21.48; 14.716
90; 95.05; 90
2886Kolbunova, Anastasia V.; Klyukin, Ilya N.; Novikov, Alexander S.; Nelyubin, Alexey V.; Zhdanov, Andrey P.; Kubasov, Alexey S.; Selivanov, Nikita A.; Bykov, Alexander Yu.; Zhizhin, Konstantin Yu.; Kuznetsov, Nikolay T.
Carboxonium derivatives based on closo-dodecaborate anions [1,2-B12H10O2CR]−: synthesis and molecular orbital analysis
New Journal of Chemistry, 2024
7063172 CIFC18 H49 B12 N O2P b c a17.1; 15.16; 22.21
90; 90; 90
5758Kolbunova, Anastasia V.; Klyukin, Ilya N.; Novikov, Alexander S.; Nelyubin, Alexey V.; Zhdanov, Andrey P.; Kubasov, Alexey S.; Selivanov, Nikita A.; Bykov, Alexander Yu.; Zhizhin, Konstantin Yu.; Kuznetsov, Nikolay T.
Carboxonium derivatives based on closo-dodecaborate anions [1,2-B12H10O2CR]−: synthesis and molecular orbital analysis
New Journal of Chemistry, 2024
7063171 CIFC36 H42 N8 O6 ZnP -110.5815; 12.3264; 13.5644
86.699; 87.372; 82.306
1749.09Podjed, Nina; Košmrlj, Janez; Modec, Barbara
Piperidine and piperazine analogs in action: zinc(II)-mediated formation of amidines
New Journal of Chemistry, 2024
7063170 CIFC64 H70 N14 O10 Zn2P -17.346; 13.6349; 15.732
90.652; 96.81; 96.254
1554.85Podjed, Nina; Košmrlj, Janez; Modec, Barbara
Piperidine and piperazine analogs in action: zinc(II)-mediated formation of amidines
New Journal of Chemistry, 2024
7063169 CIFC44 H50 N8 O6 ZnP 1 21/c 111.269; 17.3987; 11.4134
90; 115.978; 90
2011.68Podjed, Nina; Košmrlj, Janez; Modec, Barbara
Piperidine and piperazine analogs in action: zinc(II)-mediated formation of amidines
New Journal of Chemistry, 2024
7063168 CIFC32 H36 N6 O6 ZnP 1 21/n 19.9752; 11.1948; 14.1436
90; 105.524; 90
1521.8Podjed, Nina; Košmrlj, Janez; Modec, Barbara
Piperidine and piperazine analogs in action: zinc(II)-mediated formation of amidines
New Journal of Chemistry, 2024

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