Crystallography Open Database

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7247483 CIFC26 H42 Cl Co N10 O8P b c n12.8143; 17.6436; 14.6798
90; 90; 90
3319Bera, Susovan; Bhunia, Sudip; Gomila, Rosa M.; Drew, Michael G. B.; Frontera, Antonio; Chattopadhyay, Shouvik
Structure-directing role of CH⋯X (X = C, N, S, Cl) interactions in three ionic cobalt complexes: X-ray investigation and DFT study using QTAIM Vr predictor to eliminate the effect of pure Coulombic forces
RSC Advances, 2023, 13, 29568-29583
7247484 CIFC52 H70 Cl2 Co3 N12 O8 S4P -110.3465; 15.4956; 20.7242
105.535; 101.074; 97.799
3079.5Bera, Susovan; Bhunia, Sudip; Gomila, Rosa M.; Drew, Michael G. B.; Frontera, Antonio; Chattopadhyay, Shouvik
Structure-directing role of CH⋯X (X = C, N, S, Cl) interactions in three ionic cobalt complexes: X-ray investigation and DFT study using QTAIM Vr predictor to eliminate the effect of pure Coulombic forces
RSC Advances, 2023, 13, 29568-29583
7247485 CIFC44 H58 Cl10 Co2 N14 O15P -18.278; 13.6175; 15.2737
68.354; 82.668; 86.839
1587.18Bera, Susovan; Bhunia, Sudip; Gomila, Rosa M.; Drew, Michael G. B.; Frontera, Antonio; Chattopadhyay, Shouvik
Structure-directing role of CH⋯X (X = C, N, S, Cl) interactions in three ionic cobalt complexes: X-ray investigation and DFT study using QTAIM Vr predictor to eliminate the effect of pure Coulombic forces
RSC Advances, 2023, 13, 29568-29583
7247492 CIFC86 H62 Cl3 F9 N3 O3 P3 Pd3 S4P 1 21/c 114.6261; 30.7775; 20.8709
90; 106.865; 90
8991.1Wang, Miaomiao; He, Zhixin; Chen, Meng; Wang, Yanlan
Aryl sulfonate anion stabilized aromatic triangular cation [Pd3]+: syntheses, structures and properties
RSC Advances, 2023, 13, 29689-29694
7247502 CIFC27 H42 N4 O Zn2P -17.9884; 8.0941; 22.3164
98.388; 95.725; 106.622
1352.55Glöckler, Eduard; Kapp, Leon; Wölper, Christoph; Schumacher, Marcel; Gröschel, André H.; Schulz, Stephan
Homoleptic and heteroleptic ketodiiminate zinc complexes for the ROP of cyclic l-lactide
RSC Advances, 2023, 13, 29879-29885
7247503 CIFC27 H48 N4 O ZnP -18.0513; 12.3749; 14.7581
81.3299; 81.655; 74.9858
1395.29Glöckler, Eduard; Kapp, Leon; Wölper, Christoph; Schumacher, Marcel; Gröschel, André H.; Schulz, Stephan
Homoleptic and heteroleptic ketodiiminate zinc complexes for the ROP of cyclic l-lactide
RSC Advances, 2023, 13, 29879-29885
7247504 CIFC46 H50 Cl4 Fe2 N4 P2P -18.5815; 10.7155; 14.7219
71.656; 78.877; 85.997
1260.76Wang, Yun; Zhang, Wenjuan; Wang, Xing; Zuo, Weiwei; Xue, Xiaopan; Ma, Yanping; Sun, Wen-Hua
N-(2-(Diphenylphosphino)ethyl)-2-alkyl-5,6,7,8-tetrahydro-quinolin-8-amines iron(ii) complexes: structural diversity and the ring opening polymerization of ε-caprolactone
RSC Advances, 2023, 13, 29866-29878
7247505 CIFC38 H46 Cl2 Fe N2 PP 1 21 110.4843; 12.9441; 14.1716
90; 108.937; 90
1819.13Wang, Yun; Zhang, Wenjuan; Wang, Xing; Zuo, Weiwei; Xue, Xiaopan; Ma, Yanping; Sun, Wen-Hua
N-(2-(Diphenylphosphino)ethyl)-2-alkyl-5,6,7,8-tetrahydro-quinolin-8-amines iron(ii) complexes: structural diversity and the ring opening polymerization of ε-caprolactone
RSC Advances, 2023, 13, 29866-29878
7247506 CIFC32 H35 Cl2 Fe N2 PP 1 21/n 110.8311; 11.3008; 24.9795
90; 91.011; 90
3057.02Wang, Yun; Zhang, Wenjuan; Wang, Xing; Zuo, Weiwei; Xue, Xiaopan; Ma, Yanping; Sun, Wen-Hua
N-(2-(Diphenylphosphino)ethyl)-2-alkyl-5,6,7,8-tetrahydro-quinolin-8-amines iron(ii) complexes: structural diversity and the ring opening polymerization of ε-caprolactone
RSC Advances, 2023, 13, 29866-29878
7247507 CIFC23 H23 Cl3 Fe N2 PP 1 21/n 111.2884; 19.7047; 11.5379
90; 115.527; 90
2315.9Wang, Yun; Zhang, Wenjuan; Wang, Xing; Zuo, Weiwei; Xue, Xiaopan; Ma, Yanping; Sun, Wen-Hua
N-(2-(Diphenylphosphino)ethyl)-2-alkyl-5,6,7,8-tetrahydro-quinolin-8-amines iron(ii) complexes: structural diversity and the ring opening polymerization of ε-caprolactone
RSC Advances, 2023, 13, 29866-29878
7247508 CIFC23 H24 Cl5 Fe1.5 N2 O PP 1 21/n 112.0592; 15.9546; 13.9879
90; 94.627; 90
2682.5Wang, Yun; Zhang, Wenjuan; Wang, Xing; Zuo, Weiwei; Xue, Xiaopan; Ma, Yanping; Sun, Wen-Hua
N-(2-(Diphenylphosphino)ethyl)-2-alkyl-5,6,7,8-tetrahydro-quinolin-8-amines iron(ii) complexes: structural diversity and the ring opening polymerization of ε-caprolactone
RSC Advances, 2023, 13, 29866-29878
7247509 CIFC24 H26 Cl2 Fe N2 PP 1 21/c 112.0833; 15.7285; 12.5479
90; 99.96; 90
2348.81Wang, Yun; Zhang, Wenjuan; Wang, Xing; Zuo, Weiwei; Xue, Xiaopan; Ma, Yanping; Sun, Wen-Hua
N-(2-(Diphenylphosphino)ethyl)-2-alkyl-5,6,7,8-tetrahydro-quinolin-8-amines iron(ii) complexes: structural diversity and the ring opening polymerization of ε-caprolactone
RSC Advances, 2023, 13, 29866-29878
7247512 CIFC20 H22 O3 SP 21 21 215.6167; 15.9231; 19.6051
90; 90; 90
1753.39Chang, Meng-Yang; Chen, Kuan-Ting
Synthesis of sulfonyl 2-aryl-5-methylenyltetrahydropyrans
RSC Advances, 2023, 13, 29894-29903
7247513 CIFC20 H22 O4 SP 1 21/n 112.4097; 9.8815; 14.6434
90; 98.892; 90
1774.09Chang, Meng-Yang; Chen, Kuan-Ting
Synthesis of sulfonyl 2-aryl-5-methylenyltetrahydropyrans
RSC Advances, 2023, 13, 29894-29903
7247518 CIFC16 H13 N3 OP 1 21/n 18.7898; 5.2594; 27.871
90; 95.483; 90
1282.6Polo-Cuadrado, Efraín; López-Cuellar, Lorena; Acosta-Quiroga, Karen; Rojas-Peña, Cristian; Brito, Iván; Cisterna, Jonathan; Trilleras, Jorge; Alderete, Joel B.; Duarte, Yorley; Gutiérrez, Margarita
Comprehensive analysis of crystal structure, spectroscopic properties, quantum chemical insights, and molecular docking studies of two pyrazolopyridine compounds: potential anticancer agents
RSC Advances, 2023, 13, 30118-30128
7247519 CIFC24 H22 N4 OP -18.01; 9.8032; 13.6657
71.974; 74.329; 89.987
978.4Polo-Cuadrado, Efraín; López-Cuellar, Lorena; Acosta-Quiroga, Karen; Rojas-Peña, Cristian; Brito, Iván; Cisterna, Jonathan; Trilleras, Jorge; Alderete, Joel B.; Duarte, Yorley; Gutiérrez, Margarita
Comprehensive analysis of crystal structure, spectroscopic properties, quantum chemical insights, and molecular docking studies of two pyrazolopyridine compounds: potential anticancer agents
RSC Advances, 2023, 13, 30118-30128
7247525 CIFC24 H20 N2P 1 21/c 120.7777; 10.5881; 8.2502
90; 94.605; 90
1809.15Chaudhary, Simran; Kędziera, Dariusz; Rafiński, Zbigniew; Dobrzańska, Liliana
Solvent-induced polymorphism in dipodal N-donor ligands containing a biphenyl core
RSC Advances, 2023, 13, 30625-30632
7247526 CIFC20 H18 N4P 1 21/n 15.6618; 14.6008; 19.1251
90; 90.651; 90
1580.91Chaudhary, Simran; Kędziera, Dariusz; Rafiński, Zbigniew; Dobrzańska, Liliana
Solvent-induced polymorphism in dipodal N-donor ligands containing a biphenyl core
RSC Advances, 2023, 13, 30625-30632
7247527 CIFC24 H20 N2P 1 21 15.768; 9.9821; 15.6039
90; 100.441; 90
883.546Chaudhary, Simran; Kędziera, Dariusz; Rafiński, Zbigniew; Dobrzańska, Liliana
Solvent-induced polymorphism in dipodal N-donor ligands containing a biphenyl core
RSC Advances, 2023, 13, 30625-30632
7247528 CIFC20 H18 N4P b c a18.288; 7.913; 22.3941
90; 90; 90
3240.72Chaudhary, Simran; Kędziera, Dariusz; Rafiński, Zbigniew; Dobrzańska, Liliana
Solvent-induced polymorphism in dipodal N-donor ligands containing a biphenyl core
RSC Advances, 2023, 13, 30625-30632
7247575 CIFC68 H56 N4 O8C 1 2/c 131.9126; 18.7706; 24.7876
90; 94.958; 90
14792.7Xu, Rong-Yao; Liu, Xiu; Sun, Guang; Zhang, Zhi-Yuan; Dong, Ming; Zhao, Liya; Zhang, Si-Miao; Wang, Xi-Yang; Zhang, Hong-Xu; Yang, Shang-Jie; Wang, Xiuguang; Li, Bin; Li, Jian; Li, Chunju
Efficient macrocyclization facilitated by skeleton preorganization
RSC Advances, 2023, 13, 30269-30272
7247576 CIFC33 H28 N2 O4P -19.126; 11.832; 25.192
98.152; 95.551; 101.38
2617.9Xu, Rong-Yao; Liu, Xiu; Sun, Guang; Zhang, Zhi-Yuan; Dong, Ming; Zhao, Liya; Zhang, Si-Miao; Wang, Xi-Yang; Zhang, Hong-Xu; Yang, Shang-Jie; Wang, Xiuguang; Li, Bin; Li, Jian; Li, Chunju
Efficient macrocyclization facilitated by skeleton preorganization
RSC Advances, 2023, 13, 30269-30272
7247588 CIFC6 H18 Cl4 N2 ZnP -17.2757; 10.0165; 10.0348
75.028; 86.496; 88.354
705.1Lim, Ae Ran; Kim, Sun Ha
Processing on crystal growth, structure, thermal property, and nuclear magnetic resonance of organic–inorganic hybrid perovskite type [NH3(CH2)6NH3]ZnCl4 crystal
RSC Advances, 2023, 13, 31027-31035
7247589 CIFC6 H18 Cl4 N2 ZnP -17.2844; 10.1024; 10.1051
74.306; 85.927; 88.017
714.01Lim, Ae Ran; Kim, Sun Ha
Processing on crystal growth, structure, thermal property, and nuclear magnetic resonance of organic–inorganic hybrid perovskite type [NH3(CH2)6NH3]ZnCl4 crystal
RSC Advances, 2023, 13, 31027-31035
7247590 CIFC6 H18 Cl4 N2 ZnP -17.2972; 10.1542; 10.1812
73.842; 87.939; 85.638
722.41Lim, Ae Ran; Kim, Sun Ha
Processing on crystal growth, structure, thermal property, and nuclear magnetic resonance of organic–inorganic hybrid perovskite type [NH3(CH2)6NH3]ZnCl4 crystal
RSC Advances, 2023, 13, 31027-31035
7247609 CIFC42 H35 Cl5 Ir N2 PP -111.0738; 13.2326; 13.7902
83.693; 70.637; 82.745
1886.19Chen, Yi-Sheng; Chiu, Siang-Yu; Li, Chia-Ying; Chen, Tsun-Ren; Chen, Jhy-Der
Ligand effect of cyclometallated iridium(iii) complexes on N-alkylation of amines in hydrogen borrowing reactions
RSC Advances, 2023, 13, 31948-31961
7247610 CIFC47.6 H38.8 Cl F4 Ir N2 O7.3 PP b c a19.1611; 20.4125; 23.7193
90; 90; 90
9277.2Chen, Yi-Sheng; Chiu, Siang-Yu; Li, Chia-Ying; Chen, Tsun-Ren; Chen, Jhy-Der
Ligand effect of cyclometallated iridium(iii) complexes on N-alkylation of amines in hydrogen borrowing reactions
RSC Advances, 2023, 13, 31948-31961
7247611 CIFC49 H41 Cl5 Ir N2 O5 PP -112.34; 12.49; 16.46
86.17; 69; 88.19
2363Chen, Yi-Sheng; Chiu, Siang-Yu; Li, Chia-Ying; Chen, Tsun-Ren; Chen, Jhy-Der
Ligand effect of cyclometallated iridium(iii) complexes on N-alkylation of amines in hydrogen borrowing reactions
RSC Advances, 2023, 13, 31948-31961
7247612 CIFC42 H32 Cl5 F3 Ir N2 PP -111.25; 13.317; 14.035
84.55; 74.18; 83.1
2004Chen, Yi-Sheng; Chiu, Siang-Yu; Li, Chia-Ying; Chen, Tsun-Ren; Chen, Jhy-Der
Ligand effect of cyclometallated iridium(iii) complexes on N-alkylation of amines in hydrogen borrowing reactions
RSC Advances, 2023, 13, 31948-31961
7247613 CIFC50 H45 Cl Ir N2 O3 PP -112.911; 13.195; 14.842
82.321; 72.051; 63.435
2151.5Chen, Yi-Sheng; Chiu, Siang-Yu; Li, Chia-Ying; Chen, Tsun-Ren; Chen, Jhy-Der
Ligand effect of cyclometallated iridium(iii) complexes on N-alkylation of amines in hydrogen borrowing reactions
RSC Advances, 2023, 13, 31948-31961
7247614 CIFC47.25 H37.5 Cl3.5 Ir N2 O6 PP -113.2859; 13.4065; 15.6834
103.238; 90.1227; 117.815
2385.7Chen, Yi-Sheng; Chiu, Siang-Yu; Li, Chia-Ying; Chen, Tsun-Ren; Chen, Jhy-Der
Ligand effect of cyclometallated iridium(iii) complexes on N-alkylation of amines in hydrogen borrowing reactions
RSC Advances, 2023, 13, 31948-31961
7247615 CIFC47 H35 Cl3 Ir N2 O5 PP -112.499; 14.154; 16.193
85.48; 87.279; 65.482
2598Chen, Yi-Sheng; Chiu, Siang-Yu; Li, Chia-Ying; Chen, Tsun-Ren; Chen, Jhy-Der
Ligand effect of cyclometallated iridium(iii) complexes on N-alkylation of amines in hydrogen borrowing reactions
RSC Advances, 2023, 13, 31948-31961
7247652 CIFC45 H57.41 B2 N5 O16.21 S4P -111.5675; 14.3355; 15.8991
95.8776; 100.612; 102.337
2503.8Zamora-Moreno, Julio; Salomón-Flores, María K.; Valdes-García, Josue; Pinzón-Vanegas, Cristian; Martínez-Otero, Diego; Barroso-Flores, Joaquín; Villamil-Ramos, Raúl; Romero-Solano, Miguel Á.; Dorazco-González, Alejandro
Water-soluble fluorescent chemosensor for sorbitol based on a dicationic diboronic receptor. Crystal structure and spectroscopic studies
RSC Advances, 2023, 13, 32185-32198
7247653 CIFC21 H12 N5C 1 2/c 116.311; 19.5847; 11.1122
90; 108.012; 90
3375.78Saito, Erika; Yamakado, Ryohei; Yasuhara, Taichi; Yamaguchi, Hiroto; Okada, Shuji; Yoshida, Tsukasa
Formation of charge-transfer complexes in ionic crystals composed of 1,3-bis(dicyanomethylidene)indan anion and viologens bearing alkyl chains
RSC Advances, 2023, 13, 32039-32044
7247654 CIFC46 H32 N10P -18.648; 11.3059; 21.0344
74.729; 82.132; 70.001
1861.86Saito, Erika; Yamakado, Ryohei; Yasuhara, Taichi; Yamaguchi, Hiroto; Okada, Shuji; Yoshida, Tsukasa
Formation of charge-transfer complexes in ionic crystals composed of 1,3-bis(dicyanomethylidene)indan anion and viologens bearing alkyl chains
RSC Advances, 2023, 13, 32039-32044
7247655 CIFC22 H14 N5P -18.1502; 10.8528; 10.8895
73.506; 71.656; 89.385
873.36Saito, Erika; Yamakado, Ryohei; Yasuhara, Taichi; Yamaguchi, Hiroto; Okada, Shuji; Yoshida, Tsukasa
Formation of charge-transfer complexes in ionic crystals composed of 1,3-bis(dicyanomethylidene)indan anion and viologens bearing alkyl chains
RSC Advances, 2023, 13, 32039-32044
7247656 CIFC62 H64 N10 O2P -19.6158; 12.9796; 13.0395
65.171; 87.992; 69.283
1369.11Saito, Erika; Yamakado, Ryohei; Yasuhara, Taichi; Yamaguchi, Hiroto; Okada, Shuji; Yoshida, Tsukasa
Formation of charge-transfer complexes in ionic crystals composed of 1,3-bis(dicyanomethylidene)indan anion and viologens bearing alkyl chains
RSC Advances, 2023, 13, 32039-32044
7247657 CIFC50 H40 N10P -111.2406; 13.752; 14.5481
68.229; 75.915; 85.545
2025.47Saito, Erika; Yamakado, Ryohei; Yasuhara, Taichi; Yamaguchi, Hiroto; Okada, Shuji; Yoshida, Tsukasa
Formation of charge-transfer complexes in ionic crystals composed of 1,3-bis(dicyanomethylidene)indan anion and viologens bearing alkyl chains
RSC Advances, 2023, 13, 32039-32044
7247658 CIFC48 H36 N10P 1 21/c 110.855; 18.6894; 10.1304
90; 107.219; 90
1963.08Saito, Erika; Yamakado, Ryohei; Yasuhara, Taichi; Yamaguchi, Hiroto; Okada, Shuji; Yoshida, Tsukasa
Formation of charge-transfer complexes in ionic crystals composed of 1,3-bis(dicyanomethylidene)indan anion and viologens bearing alkyl chains
RSC Advances, 2023, 13, 32039-32044
7247659 CIFC52 H44 N10P 1 21/c 18.2533; 16.1442; 17.4065
90; 110.275; 90
2175.59Saito, Erika; Yamakado, Ryohei; Yasuhara, Taichi; Yamaguchi, Hiroto; Okada, Shuji; Yoshida, Tsukasa
Formation of charge-transfer complexes in ionic crystals composed of 1,3-bis(dicyanomethylidene)indan anion and viologens bearing alkyl chains
RSC Advances, 2023, 13, 32039-32044
7247660 CIFC12 H26 Mo2 O11F d d 216.7363; 24.621; 8.8062
90; 90; 90
3628.72George, Tanner; Brosseau, Christa L.; Masuda, Jason D.
Electrochemical and X-ray structural evidence of multiple molybdenum precursor candidates from a reported non-aqueous electrodeposition of molybdenum disulfide
RSC Advances, 2023, 13, 32199-32216
7247661 CIFC18 H40 Mo6 N2 O19P 1 21/n 19.4347; 16.0288; 10.9136
90; 101.838; 90
1615.3George, Tanner; Brosseau, Christa L.; Masuda, Jason D.
Electrochemical and X-ray structural evidence of multiple molybdenum precursor candidates from a reported non-aqueous electrodeposition of molybdenum disulfide
RSC Advances, 2023, 13, 32199-32216
7247662 CIFC28 H66 Mo8 O36P -18.5318; 11.0284; 14.5245
81.706; 77.862; 69.992
1251.55George, Tanner; Brosseau, Christa L.; Masuda, Jason D.
Electrochemical and X-ray structural evidence of multiple molybdenum precursor candidates from a reported non-aqueous electrodeposition of molybdenum disulfide
RSC Advances, 2023, 13, 32199-32216
7247663 CIFC4 H10 Mo O6P 419.4645; 9.4645; 17.316
90; 90; 90
1551.11George, Tanner; Brosseau, Christa L.; Masuda, Jason D.
Electrochemical and X-ray structural evidence of multiple molybdenum precursor candidates from a reported non-aqueous electrodeposition of molybdenum disulfide
RSC Advances, 2023, 13, 32199-32216
7247664 CIFC16 H36 Mo4 O20P n a 2134.2851; 9.7131; 8.4881
90; 90; 90
2826.7George, Tanner; Brosseau, Christa L.; Masuda, Jason D.
Electrochemical and X-ray structural evidence of multiple molybdenum precursor candidates from a reported non-aqueous electrodeposition of molybdenum disulfide
RSC Advances, 2023, 13, 32199-32216
7247676 CIFC20 H22 O3P 21 21 216.4702; 9.9613; 25.6312
90; 90; 90
1651.97Zhang, Xiao; Zhou, Qian; Zhou, Yue; Wang, Zihao; Wang, Jun; Wang, Mingfu
Asymmetric synthesis of chiral (thio)chromanes and exploration on their structure-activity relationship in macrophages.
RSC advances, 2023, 13, 30391-30400
7247684 CIFC31 H40 Br2 N4 O PdC 1 2/c 124.7681; 15.3486; 17.0756
90; 100.464; 90
6383.4Bensalah, Donia; Mansour, Lamjed; Sauthier, Mathieu; Gurbuz, Nevin; Özdemir, Ismail; Beji, Lotfi; Gatri, Rafik; Hamdi, Naceur
Plausible PEPPSI catalysts for direct C–H functionalization of five-membered heterocyclic bioactive motifs: synthesis, spectral, X-ray crystallographic characterizations and catalytic activity
RSC Advances, 2023, 13, 31386-31410
7247698 CIFC16 H12 Br F3 N2P 1 21/c 112.112; 7.3561; 18.2597
90; 99.73; 90
1603.48Zheng, Yongpeng; Li, Jianxiao; Qi, Chaorong; Wu, Wanqing; Jiang, Huanfeng
Rapid assembly of structurally diverse cyanamides and disulfanes via base-mediated aminoalkylation of aryl thiourea
RSC Advances, 2023, 13, 33047-33052
7247699 CIFC16 H14 N2 O2P 1 21/n 16.5729; 29.957; 6.9575
90; 100.913; 90
1345.19Zheng, Yongpeng; Li, Jianxiao; Qi, Chaorong; Wu, Wanqing; Jiang, Huanfeng
Rapid assembly of structurally diverse cyanamides and disulfanes via base-mediated aminoalkylation of aryl thiourea
RSC Advances, 2023, 13, 33047-33052
7247706 CIFC12 H26P -14.2522; 4.7701; 15.904
88.9; 84.67; 73.309
307.65Poręba, Tomasz; Kicior, Inga
Pressure-freezing of dodecane: exploring the crystal structures, formation kinetics and phase diagrams for colossal barocaloric effects in n-alkanes
RSC Advances, 2023, 13, 33305-33317

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