Crystallography Open Database

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1570706 CIFBi6 O15 Te2P n m a10.5831; 22.694; 5.3843
90; 90; 90
1293.2Kim, Sun Woo; Chang, Hong Young
Structural Analysis, Characterization, and First-Principles Calculations of Bismuth Tellurium Oxides, Bi6Te2O15
Crystals, 2023, 14, 23
1570707 CIFK Na O4 SP -3 m 15.6914; 5.6914; 7.37
90; 90; 120
206.75Shablinskii, Andrey; Bubnova, Rimma; Shorets, Olga; Krzhizhanovskaya, Maria; Volkov, Sergey; Filatov, Stanislav
Novel High-Temperature Modification of Belomarinaite KNaSO4: Crystal Structure and Thermal Order–Disorder Phase Transitions
Crystals, 2023, 14, 27
1570708 CIFK Na O4 SP 63/m m c5.669; 5.669; 7.75
90; 90; 120
215.7Shablinskii, Andrey; Bubnova, Rimma; Shorets, Olga; Krzhizhanovskaya, Maria; Volkov, Sergey; Filatov, Stanislav
Novel High-Temperature Modification of Belomarinaite KNaSO4: Crystal Structure and Thermal Order–Disorder Phase Transitions
Crystals, 2023, 14, 27
1570709 CIFK Na O4 SP 63/m m c5.654; 5.654; 8.353
90; 90; 120
231.25Shablinskii, Andrey; Bubnova, Rimma; Shorets, Olga; Krzhizhanovskaya, Maria; Volkov, Sergey; Filatov, Stanislav
Novel High-Temperature Modification of Belomarinaite KNaSO4: Crystal Structure and Thermal Order–Disorder Phase Transitions
Crystals, 2023, 14, 27
1570896 CIFC30 H43 Br2 Co N8 O8P -18.566; 9.831; 11.508
75.764; 79.755; 88.092
924.3Hu, Hong-Zhi; Yan, Yi-Bo; Wang, Na; Adila, Abuduheni; Liu, Yang; Liu, Zun-Qi
Phase Transition and Switchable Dielectric Properties of a Three-Dimensional Hydrogen-Bonding Framework Based on Cobalt (Ⅲ), o-Bromoaniline, and 18-Crown-6
Crystals, 2024, 14, 87
1570897 CIFC30 H43 Br2 Co N8 O8P -18.724; 9.687; 11.556
77.799; 78.954; 88.451
936.8Hu, Hong-Zhi; Yan, Yi-Bo; Wang, Na; Adila, Abuduheni; Liu, Yang; Liu, Zun-Qi
Phase Transition and Switchable Dielectric Properties of a Three-Dimensional Hydrogen-Bonding Framework Based on Cobalt (Ⅲ), o-Bromoaniline, and 18-Crown-6
Crystals, 2024, 14, 87
1571107 CIFC32 H16 Ga N8 O0.5P -17.848; 12.529; 12.72
91.03; 94.94; 89.98
1245.9Zugenmaier, Peter
Crystal and Molecular Structures of Two Phthalocyanines, Chloro(phthalocyaninato)gallium(III) (ClGaPc) and µ-Oxobis(phthalocyaninato)gallium(III) (PcGaOGaPc)
Crystals, 2024, 14, 182
1571108 CIFC28 H25 B Cu F4 N6 PP 1 21/c 111.9442; 15.5313; 15.9059
90; 105.945; 90
2837.2Castro, Jesús; Ferraro, Valentina; Bortoluzzi, Marco
Single-Crystal X-ray Structure Determination of Tris(pyrazol-1-yl)methane Triphenylphosphine Copper(I) Tetrafluoroborate, Hirshfeld Surface Analysis and DFT Calculations
Crystals, 2024, 14, 162
1571109 CIFAl F5 Fe H14 O7C 1 2/m 110.918; 13.802; 6.521
90; 100.154; 90
967.26Seo, Jun Min; Jo, Hongil; Choi, Myung Ho; Ok, Kang Min; Chang, Hong Young; Kim, Sun Woo
Polymorphisms in M2+AlF5(H2O)7 (M2+ = Fe2+, Co2+, or Ni2+): Syntheses, Crystal Structures, and Characterization of New Mixed Metal Fluoride Hydrates
Crystals, 2024, 14, 197
1571110 CIFAl Co F5 H14 O7C 1 2/m 110.8749; 13.7822; 6.4894
90; 100.397; 90
956.7Seo, Jun Min; Jo, Hongil; Choi, Myung Ho; Ok, Kang Min; Chang, Hong Young; Kim, Sun Woo
Polymorphisms in M2+AlF5(H2O)7 (M2+ = Fe2+, Co2+, or Ni2+): Syntheses, Crystal Structures, and Characterization of New Mixed Metal Fluoride Hydrates
Crystals, 2024, 14, 197
1571111 CIFAl F5 H14 Ni O7C 1 2/m 110.788; 13.6952; 6.4554
90; 100.151; 90
938.82Seo, Jun Min; Jo, Hongil; Choi, Myung Ho; Ok, Kang Min; Chang, Hong Young; Kim, Sun Woo
Polymorphisms in M2+AlF5(H2O)7 (M2+ = Fe2+, Co2+, or Ni2+): Syntheses, Crystal Structures, and Characterization of New Mixed Metal Fluoride Hydrates
Crystals, 2024, 14, 197
1571112 CIFAl F5 Fe H14 O7P -16.4864; 8.719; 8.7917
103.834; 96.364; 95.4
476.05Seo, Jun Min; Jo, Hongil; Choi, Myung Ho; Ok, Kang Min; Chang, Hong Young; Kim, Sun Woo
Polymorphisms in M2+AlF5(H2O)7 (M2+ = Fe2+, Co2+, or Ni2+): Syntheses, Crystal Structures, and Characterization of New Mixed Metal Fluoride Hydrates
Crystals, 2024, 14, 197
1571113 CIFAl Co F5 H14 O7P -16.4434; 8.6691; 8.8031
104.019; 96.749; 95.254
470.08Seo, Jun Min; Jo, Hongil; Choi, Myung Ho; Ok, Kang Min; Chang, Hong Young; Kim, Sun Woo
Polymorphisms in M2+AlF5(H2O)7 (M2+ = Fe2+, Co2+, or Ni2+): Syntheses, Crystal Structures, and Characterization of New Mixed Metal Fluoride Hydrates
Crystals, 2024, 14, 197
1571114 CIFAl F5 H14 Ni O7P -16.4022; 8.5874; 8.7691
104.255; 96.638; 94.816
460.96Seo, Jun Min; Jo, Hongil; Choi, Myung Ho; Ok, Kang Min; Chang, Hong Young; Kim, Sun Woo
Polymorphisms in M2+AlF5(H2O)7 (M2+ = Fe2+, Co2+, or Ni2+): Syntheses, Crystal Structures, and Characterization of New Mixed Metal Fluoride Hydrates
Crystals, 2024, 14, 197
1571115 CIFC H8 Mg N2 O7 SP -15.214; 7.7014; 10.4275
68.758; 77.177; 71.498
367.38Nikolova, Rositsa; Kostov-Kytin, Vladislav; Petrova, Nadia; Kossev, Krasimir; Titorenkova, Rositsa; Velyanova, Gergana
New Data on Crystal Phases in the System MgSO4–OC(NH2)2–H2O
Crystals, 2024, 14, 227
1571116 CIFC H10 Mg N2 O8 SP 1 21 15.2452; 7.708; 10.23
90; 94.291; 90
412.44Nikolova, Rositsa; Kostov-Kytin, Vladislav; Petrova, Nadia; Kossev, Krasimir; Titorenkova, Rositsa; Velyanova, Gergana
New Data on Crystal Phases in the System MgSO4–OC(NH2)2–H2O
Crystals, 2024, 14, 227
1571376 CIFC24 H28 Mn N4 O5P b c n19.2401; 12.1579; 10.1312
90; 90; 90
2369.9Boro, Mridul; Baishya, Trishnajyoti; Frontera, Antonio; Barceló-Oliver, Miquel; Bhattacharyya, Manjit K.
Energetic Features of H-Bonded and π-Stacked Assemblies in Pyrazole-Based Coordination Compounds of Mn(II) and Cu(II): Experimental and Theoretical Studies
Crystals, 2024, 14, 318
1571377 CIFC18 H26 Cu N4 O4P b c n15.6899; 10.7161; 11.3062
90; 90; 90
1900.96Boro, Mridul; Baishya, Trishnajyoti; Frontera, Antonio; Barceló-Oliver, Miquel; Bhattacharyya, Manjit K.
Energetic Features of H-Bonded and π-Stacked Assemblies in Pyrazole-Based Coordination Compounds of Mn(II) and Cu(II): Experimental and Theoretical Studies
Crystals, 2024, 14, 318
1571378 CIFC7 H7 F3 N4 O2P 1 21/m 15.0459; 9.373; 9.5454
90; 96.187; 90
448.82Yamba, Zaina; Peoble, Anna; Novikov, Egor; Castañeda, Raúl; Timofeeva, Tatiana
Interplay of Isomorphs and Polymorphs of Amidino-Copper(II) Complexes with Different Halides
Crystals, 2024, 14, 319
1571379 CIFC5 H6 Cl2 Cu N4P n m a8.71; 6.292; 15.26
90; 90; 90
836.3Yamba, Zaina; Peoble, Anna; Novikov, Egor; Castañeda, Raúl; Timofeeva, Tatiana
Interplay of Isomorphs and Polymorphs of Amidino-Copper(II) Complexes with Different Halides
Crystals, 2024, 14, 319
1571380 CIFC5 H6 Br2 Cu N4P n m a8.924; 6.3937; 15.626
90; 90; 90
891.6Yamba, Zaina; Peoble, Anna; Novikov, Egor; Castañeda, Raúl; Timofeeva, Tatiana
Interplay of Isomorphs and Polymorphs of Amidino-Copper(II) Complexes with Different Halides
Crystals, 2024, 14, 319
1571381 CIFC5 H6 Cl2 Cu N4P n m a8.6664; 6.2964; 14.894
90; 90; 90
812.72Yamba, Zaina; Peoble, Anna; Novikov, Egor; Castañeda, Raúl; Timofeeva, Tatiana
Interplay of Isomorphs and Polymorphs of Amidino-Copper(II) Complexes with Different Halides
Crystals, 2024, 14, 319
1571382 CIFC5 H6 Br2 Cu N4P n m a8.943; 6.4316; 15.2113
90; 90; 90
874.92Yamba, Zaina; Peoble, Anna; Novikov, Egor; Castañeda, Raúl; Timofeeva, Tatiana
Interplay of Isomorphs and Polymorphs of Amidino-Copper(II) Complexes with Different Halides
Crystals, 2024, 14, 319
1571383 CIFC6 H7 Cl2 Cu N3P 1 21/n 18.3731; 10.9315; 9.5637
90; 103.022; 90
852.86Yamba, Zaina; Peoble, Anna; Novikov, Egor; Castañeda, Raúl; Timofeeva, Tatiana
Interplay of Isomorphs and Polymorphs of Amidino-Copper(II) Complexes with Different Halides
Crystals, 2024, 14, 319
1571384 CIFC5 H6 Cl2 Cu N4P 1 21/n 18.4622; 10.6392; 9.6678
90; 99.036; 90
859.6Yamba, Zaina; Peoble, Anna; Novikov, Egor; Castañeda, Raúl; Timofeeva, Tatiana
Interplay of Isomorphs and Polymorphs of Amidino-Copper(II) Complexes with Different Halides
Crystals, 2024, 14, 319
1571385 CIFC33 H27 F4 Ir N4 O4.25P -112.0056; 13.9227; 21.5251
84.548; 81.768; 87.722
3543.5Stumbo, Emily E.; Hodge, Emarald K.; Williams, Matthew; Thornton, Diana A.; McMillen, Colin D.; Pienkos, Jared A.
Synthesis and Crystallographic Characterization of Heteroleptic Ir(III) Complexes Containing the N-oxide Functional Group and Crystallographic Characterization of Ir(III) N-oxide Precursors
Crystals, 2024, 14, 281
1571386 CIFC28.5 H19 Cl F4 Ir N4 O2.5P 1 21/c 120.1167; 16.8038; 17.1342
90; 107.127; 90
5535.1Stumbo, Emily E.; Hodge, Emarald K.; Williams, Matthew; Thornton, Diana A.; McMillen, Colin D.; Pienkos, Jared A.
Synthesis and Crystallographic Characterization of Heteroleptic Ir(III) Complexes Containing the N-oxide Functional Group and Crystallographic Characterization of Ir(III) N-oxide Precursors
Crystals, 2024, 14, 281
1571387 CIFC30 H25 Cl4 Ir N4 O3P 1 21 19.3656; 16.9853; 9.5139
90; 91.2046; 90
1513.11Stumbo, Emily E.; Hodge, Emarald K.; Williams, Matthew; Thornton, Diana A.; McMillen, Colin D.; Pienkos, Jared A.
Synthesis and Crystallographic Characterization of Heteroleptic Ir(III) Complexes Containing the N-oxide Functional Group and Crystallographic Characterization of Ir(III) N-oxide Precursors
Crystals, 2024, 14, 281
1571388 CIFC30 H25 Cl4 Ir N4 O2P 1 21 19.3682; 16.9395; 9.4088
90; 91.347; 90
1492.69Stumbo, Emily E.; Hodge, Emarald K.; Williams, Matthew; Thornton, Diana A.; McMillen, Colin D.; Pienkos, Jared A.
Synthesis and Crystallographic Characterization of Heteroleptic Ir(III) Complexes Containing the N-oxide Functional Group and Crystallographic Characterization of Ir(III) N-oxide Precursors
Crystals, 2024, 14, 281
1571389 CIFC27 H15 F4 Ir N4 O2P -18.815; 12.0339; 22.3146
87.528; 79.542; 89.854
2325.6Stumbo, Emily E.; Hodge, Emarald K.; Williams, Matthew; Thornton, Diana A.; McMillen, Colin D.; Pienkos, Jared A.
Synthesis and Crystallographic Characterization of Heteroleptic Ir(III) Complexes Containing the N-oxide Functional Group and Crystallographic Characterization of Ir(III) N-oxide Precursors
Crystals, 2024, 14, 281
1571390 CIFC31 H20 Cl2 F10 Ir N6 PP 1 21/c 19.6985; 24.7164; 13.7261
90; 93.775; 90
3283.2Stumbo, Emily E.; Hodge, Emarald K.; Williams, Matthew; Thornton, Diana A.; McMillen, Colin D.; Pienkos, Jared A.
Synthesis and Crystallographic Characterization of Heteroleptic Ir(III) Complexes Containing the N-oxide Functional Group and Crystallographic Characterization of Ir(III) N-oxide Precursors
Crystals, 2024, 14, 281
1571391 CIFC32.5 H24 Cl F10 Ir N6 O0.5 PP -113.8002; 14.3504; 17.3147
72.193; 89.145; 89.584
3264.3Stumbo, Emily E.; Hodge, Emarald K.; Williams, Matthew; Thornton, Diana A.; McMillen, Colin D.; Pienkos, Jared A.
Synthesis and Crystallographic Characterization of Heteroleptic Ir(III) Complexes Containing the N-oxide Functional Group and Crystallographic Characterization of Ir(III) N-oxide Precursors
Crystals, 2024, 14, 281
1571392 CIFC37 H32 Cl2 F10 Ir N6 PP -18.6227; 13.5061; 16.6738
104.272; 94.651; 90.132
1875.2Stumbo, Emily E.; Hodge, Emarald K.; Williams, Matthew; Thornton, Diana A.; McMillen, Colin D.; Pienkos, Jared A.
Synthesis and Crystallographic Characterization of Heteroleptic Ir(III) Complexes Containing the N-oxide Functional Group and Crystallographic Characterization of Ir(III) N-oxide Precursors
Crystals, 2024, 14, 281
1571393 CIFC30 H22 F6 Ir N6 PP b c a10.8324; 16.0987; 31.5748
90; 90; 90
5506.3Stumbo, Emily E.; Hodge, Emarald K.; Williams, Matthew; Thornton, Diana A.; McMillen, Colin D.; Pienkos, Jared A.
Synthesis and Crystallographic Characterization of Heteroleptic Ir(III) Complexes Containing the N-oxide Functional Group and Crystallographic Characterization of Ir(III) N-oxide Precursors
Crystals, 2024, 14, 281
1571551 CIFC90 H80 Cl6 Mn3 N18 O46P 1 21/n 121.266; 19.1361; 25.447
90; 90.517; 90
10355.2Castro, Jesús; Ferraro, Valentina; Bortoluzzi, Marco
Further Insight into the Manganese(II) 2,2′-Bipyridine-1,1′-dioxide Homoleptic Complex: Single-Crystal X-ray Structure Determination of the Perchlorate Salt and DFT Calculations
Crystals, 2024, 14, 422
1571552 CIFC90 H80 Cl6 Mn3 N18 O46P 1 21/n 121.302; 19.101; 25.487
90; 90.354; 90
10370Castro, Jesús; Ferraro, Valentina; Bortoluzzi, Marco
Further Insight into the Manganese(II) 2,2′-Bipyridine-1,1′-dioxide Homoleptic Complex: Single-Crystal X-ray Structure Determination of the Perchlorate Salt and DFT Calculations
Crystals, 2024, 14, 422
1572291 CIFC11 H16 OP -324.1786; 24.1786; 8.9518
90; 90; 120
4532.14Iwanek (nee Wilczkowska), Ewa M.; Gliński, Marek
Study of the Influence of the Change from Methyl to Isopropyl Substituents in 1-(2,4,6-trialkylphenyl)ethanol on the Point Group Symmetry of the 0-D Hydrogen-Bonded Moiety
Crystals, 2024, 14, 642
1572292 CIFC17 H28 OP -113.1947; 13.6034; 18.7383
89.584; 76.961; 86.63
3270.94Iwanek (nee Wilczkowska), Ewa M.; Gliński, Marek
Study of the Influence of the Change from Methyl to Isopropyl Substituents in 1-(2,4,6-trialkylphenyl)ethanol on the Point Group Symmetry of the 0-D Hydrogen-Bonded Moiety
Crystals, 2024, 14, 642
1572293 CIFC17 H26 OP 1 21/n 15.921; 20.42; 13.5
90; 93.11; 90
1629.8Iwanek (nee Wilczkowska), Ewa M.; Gliński, Marek
Study of the Influence of the Change from Methyl to Isopropyl Substituents in 1-(2,4,6-trialkylphenyl)ethanol on the Point Group Symmetry of the 0-D Hydrogen-Bonded Moiety
Crystals, 2024, 14, 642
1572294 CIFC21 H24 N O6 P3P 3 c 19.3792; 9.3792; 15.6549
90; 90; 120
1192.65Knerr, Steven; Brendler, Erica; Gericke, Robert; Kroke, Edwin; Wagler, Jörg
Two Modifications of Nitrilotris(methylenephenylphosphinic) Acid: A Polymeric Network with Intermolecular (O=P–O–H)3 vs. Monomeric Molecules with Intramolecular (O=P–O–H)3 Hydrogen Bond Cyclotrimers
Crystals, 2024, 14, 662
1572295 CIFC21 H24 N O6 P3R 3 c :H18.2554; 18.2554; 11.4177
90; 90; 120
3295.28Knerr, Steven; Brendler, Erica; Gericke, Robert; Kroke, Edwin; Wagler, Jörg
Two Modifications of Nitrilotris(methylenephenylphosphinic) Acid: A Polymeric Network with Intermolecular (O=P–O–H)3 vs. Monomeric Molecules with Intramolecular (O=P–O–H)3 Hydrogen Bond Cyclotrimers
Crystals, 2024, 14, 662
1572296 CIFC30 H48 N O6 P3 Si3R -3 :H12.1818; 12.1818; 92.431
90; 90; 120
11878.8Knerr, Steven; Brendler, Erica; Gericke, Robert; Kroke, Edwin; Wagler, Jörg
Two Modifications of Nitrilotris(methylenephenylphosphinic) Acid: A Polymeric Network with Intermolecular (O=P–O–H)3 vs. Monomeric Molecules with Intramolecular (O=P–O–H)3 Hydrogen Bond Cyclotrimers
Crystals, 2024, 14, 662
1572297 CIFC18 H25 N3 O4 SP 21 21 217.1146; 11.2314; 24.3877
90; 90; 90
1948.75Zhang, Menglong; Hou, Xinyu; Yu, Fuhai; Zhang, Liang; Hou, Baohong; Zhou, Lina; Xie, Chuang; Wu, Songgu; Chen, Wei
Synthesis, Characterization, and Analysis of Probenecid and Pyridine Compound Salts
Crystals, 2024, 14, 670
1572298 CIFC20 H29 N3 O4 SP 1 21/c 16.883; 7.1512; 43.1607
90; 93.68; 90
2120.06Zhang, Menglong; Hou, Xinyu; Yu, Fuhai; Zhang, Liang; Hou, Baohong; Zhou, Lina; Xie, Chuang; Wu, Songgu; Chen, Wei
Synthesis, Characterization, and Analysis of Probenecid and Pyridine Compound Salts
Crystals, 2024, 14, 670
1572510 CIFC10 H12 N6 O5P 1 21/n 16.54619; 12.52881; 15.12082
90; 92.4078; 90
1239.05Bojarska, Joanna; Łyczko, Krzysztof; Breza, Martin; Mieczkowski, Adam
Recurrent Supramolecular Patterns in a Series of Salts of Heterocyclic Polyamines and Heterocyclic Dicarboxylic Acids: Synthesis, Single-Crystal X-ray Structure, Hirshfeld Surface Analysis, Energy Framework, and Quantum Chemical Calculations
Crystals, 2024, 14, 733
1572511 CIFC10 H9 Cl N6 O4P 1 21/c 19.83584; 15.2908; 8.52118
90; 112.316; 90
1185.58Bojarska, Joanna; Łyczko, Krzysztof; Breza, Martin; Mieczkowski, Adam
Recurrent Supramolecular Patterns in a Series of Salts of Heterocyclic Polyamines and Heterocyclic Dicarboxylic Acids: Synthesis, Single-Crystal X-ray Structure, Hirshfeld Surface Analysis, Energy Framework, and Quantum Chemical Calculations
Crystals, 2024, 14, 733
1572512 CIFC11 H10 N8 O4P 1 21/n 19.3148; 14.8388; 9.4812
90; 108.486; 90
1242.88Bojarska, Joanna; Łyczko, Krzysztof; Breza, Martin; Mieczkowski, Adam
Recurrent Supramolecular Patterns in a Series of Salts of Heterocyclic Polyamines and Heterocyclic Dicarboxylic Acids: Synthesis, Single-Crystal X-ray Structure, Hirshfeld Surface Analysis, Energy Framework, and Quantum Chemical Calculations
Crystals, 2024, 14, 733
1572513 CIFC14 H17 N16 O5.5C 1 2/c 125.774; 6.56343; 26.4567
90; 116.307; 90
4012.05Bojarska, Joanna; Łyczko, Krzysztof; Breza, Martin; Mieczkowski, Adam
Recurrent Supramolecular Patterns in a Series of Salts of Heterocyclic Polyamines and Heterocyclic Dicarboxylic Acids: Synthesis, Single-Crystal X-ray Structure, Hirshfeld Surface Analysis, Energy Framework, and Quantum Chemical Calculations
Crystals, 2024, 14, 733
1572514 CIFC10 H10 N4 O4 SP 1 21/n 110.9538; 3.79977; 27.193
90; 96.586; 90
1124.36Bojarska, Joanna; Łyczko, Krzysztof; Breza, Martin; Mieczkowski, Adam
Recurrent Supramolecular Patterns in a Series of Salts of Heterocyclic Polyamines and Heterocyclic Dicarboxylic Acids: Synthesis, Single-Crystal X-ray Structure, Hirshfeld Surface Analysis, Energy Framework, and Quantum Chemical Calculations
Crystals, 2024, 14, 733
1572515 CIFC10 H9 Cl N4 O4 SP 1 21/n 110.2509; 4.64879; 27.0791
90; 91.446; 90
1290.02Bojarska, Joanna; Łyczko, Krzysztof; Breza, Martin; Mieczkowski, Adam
Recurrent Supramolecular Patterns in a Series of Salts of Heterocyclic Polyamines and Heterocyclic Dicarboxylic Acids: Synthesis, Single-Crystal X-ray Structure, Hirshfeld Surface Analysis, Energy Framework, and Quantum Chemical Calculations
Crystals, 2024, 14, 733

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