Crystallography Open Database
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Searching journal of publication like 'Journal of Molecular Structure'
COD ID  |
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Space group |
Cell parameters | Cell volume |
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|---|---|---|---|---|---|---|
| 1513165 | CIF | C9 H12 N2 O7 S | P -1 | 8.128; 8.591; 9.713 64.322; 86.766; 81.477 | 604.5 | Ivanova, Bojidarka; Spiteller, Michael NPhysical optical properties and crystal structures of organic 5-sulfosalicylatestheoretical and experimental study Journal of Molecular Structure, 2011, 1003, 1-9 |
| 1520826 | CIF | H5 Na O8 P2 | P 1 21/c 1 | 8.464; 7.817; 10.337 90; 90.58; 90 | 683.893 | Baran, J.; Lis, T.; Drozd, M.; Ratajczak, H. Structure, phase transition and vibrational spectra of the Na H5 (P O4)2 and Na D5 (P O4)2 crystals Journal of Molecular Structure, 2000, 516, 185-202 |
| 1520827 | CIF | D5 Na O8 P2 | P 1 21/c 1 | 8.495; 7.854; 10.352 90; 90.67; 90 | 690.635 | Baran, J.; Lis, T.; Drozd, M.; Ratajczak, H. Structure, phase transition and vibrational spectra of the Na H5 (P O4)2 and Na D5 (P O4)2 crystals Journal of Molecular Structure, 2000, 516, 185-202 |
| 1520876 | CIF | H8 Mg O9 Se2 | P -6 2 c | 9.434; 9.434; 10.492 90; 90; 120 | 808.687 | Boldt, K.; Engelen, B.; Panthoefer, M.; Mueller, H.; Unterderweide, K. Mg (H Se O3)2 . 3(H2 O) : crystal structure, rotational and orientational disorder of 'free' (H Se O3)(-) ions and low temperature phase transition Journal of Molecular Structure, 1999, 475, 35-41 |
| 1521678 | CIF | B5 H9 | P 41 | 10.201; 10.201; 9.996 90; 90; 90 | 1040.19 | Nordman, C.E. The crystal structure of B5 H9 below the 136.7 K phase transition Journal of Molecular Structure, 1999, 485, 299-303 |
| 1528524 | CIF | C4 H O4 Rb | P 1 21/c 1 | 4.1472; 15.8467; 8.0608 90; 96.25; 90 | 526.603 | Georgopoulos, S.L.; de Oliveira, L.F.C.; Diniz, R.; Rodrigues, B.L. Crystal structure and Raman spectra of rubidium hydrogen squarate Journal of Molecular Structure, 2005, 741, 61-66 |
| 1529238 | CIF HKL | C7 H8 N2 O2 S | P 1 21/c 1 | 8.8268; 12.044; 8.0998 90; 105.388; 90 | 830.2 | Golovnev, Nikolay; Molokeev, Maxim; Tarasova, Ludmila; Atuchin, Victor; Vladimirova, Natalya The 5-(isopropylidene)-2-thiobarbituric acid: Preparation, crystal structure, thermal stability and IR-characterization Journal of Molecular Structure, 2014, 1068, 216 |
| 1529502 | CIF HKL | C14 H22 N2 O3 S | P 21 21 21 | 9.7454; 11.2225; 13.9171 90; 90; 90 | 1522.08 | N.N. Golovnev; M.S. Molokeev; I.V. Sterkhova; Yu.V. Goryunov; V.V. Atuchin New class of bicyclic compounds derived from thiobarbituric acid with representative compound 1,3-diethyl-7-hydroxy-5,5,7-trimethyl- 2-thioxo-1,2,3,5,6,7-hexahydro-4H-pyrano[2,3-d]pyrimidin-4-one. Preparation, crystal structure, mass spectrometry and IR spectroscopy. Journal of Molecular Structure, 2015, 1102, 101-107 |
| 1531111 | CIF | C3 H18 Bi Br6 N9 | C 1 2/c 1 | 31.882; 8.934; 29.058 90; 92.72; 90 | 8267.38 | Bator, G.; Zaleski, J.; Zeegers-Huyskens, T.; Jakubas, R. Structure and phase transitions in guanidinium halogenobismuthates(III) Journal of Molecular Structure, 2001, 570, 61-74 |
| 1532422 | CIF | H6 Mg3 O12 S2 | P b c m | 7.177; 9.804; 12.775 90; 90; 90 | 898.891 | Yue Tao; Gao Shiyang; Yu Kaibei; Xia Shuping; Zhi Li-Xia Crystal growth and crystal structure of magnesium oxysulfate 2(Mg S O4) * (Mg (O H)2) * 2(H2 O) Journal of Molecular Structure, 2002, 616, 247-252 |
| 1532645 | CIF | As6 H24 O53 V15 Zn2 | R 3 :H | 12.0601; 12.0601; 33.97 90; 90; 120 | 4278.86 | Cui Xiaobing; Xu Jiqing; Ding Lan; Ding Hong; Yang Guoyu; Ye Ling Hydrothermal synthesis, crystal structure and characterization of (Zn (H2 O)4)2 (H2 As6 V15 O42 (H2 O)) * 2(H2 O) Journal of Molecular Structure, 2003, 660, 131-137 |
| 1532658 | CIF | Co0.9996 K4 Mo3.9996 O57 Si W6.9996 | P 4/m n c | 14.096; 14.096; 12.373 90; 90; 90 | 2458.48 | Dai Liyi; Shan Yongkui; He Mingyuan Synthesis and structure of tetrabasic tungstomolybdosilicate complex with cobalt: K4 H2 (Si W7 Mo4 Co (H2 O) O39) * 22(H2 O) Journal of Molecular Structure, 2003, 644, 165-170 |
| 1532894 | CIF | F11 H6 K5 Mo3 O2 S4 | C m c 21 | 15.106; 8.782; 14.3358 90; 90; 90 | 1901.8 | Mironov, Yu.V.; Yarovoi, S.S.; Solodovnikov, S.F.; Fedorov, V.E. Coordinated bifluoride ions in the first thiofluoride molybdenum triangular cluster complex: synthesis and crystal structure of K5 (Mo3 S4 F7 (F H F)2) * 2(H2 O) Journal of Molecular Structure, 2003, 656, 195-199 |
| 1533326 | CIF | B8 Ca H24 O26 Rb2 | P 21 21 21 | 11.536; 12.639; 16.69 90; 90; 90 | 2433.46 | Zhu Lixia; Yue Tao; Gao Shiyang; Hu Mancheng; Yu Kaibei Crystal structure and characterization of Rb2 Ca (B4 O5 (O H)4)2 * 8(H2 O) Journal of Molecular Structure, 2003, 658, 215-222 |
| 1534429 | CIF | Na4 O183 P4 W32 Zr4 | P -1 | 12.89; 14.01; 27.138 79.881; 79.571; 65.93 | 4372.35 | Gaunt, A. J.; May, I.; Collison, D.; Pope, M. T.; Holman, K. T. Polyoxometal cations within polyoxometalate anions. Seven-coordinate uranium and zirconium heteroatom groups in ((U O~2~)~12~(μ~3~-O)4(μ~2~-H~2~ O)~12~(P~2~ W~15~ O~56~)~4~)^32-^ and (Zr~4~(μ~3~-O)~2~(μ~2~-O H)~2~(H~2~ O)~4~(P~2~ W~16~ O~59~)~2~)^14-^ Journal of Molecular Structure, 2003, 656, 101-106 |
| 1534432 | CIF | O341 P8 U12 W60 | C 1 2/c 1 | 40.355; 43.385; 28.573 90; 134.622; 90 | 35606.1 | Gaunt, A. J.; May, I.; Collison, D.; Holman, K. T.; Pope, M. T. Polyoxometal cations within polyoxometalate anions. Seven-coordinate uranium and zirconium heteroatom groups in ((U O~2~)~12~(μ~3~-O)4(μ~2~-H~2~ O)~12~(P~2~ W~15~ O~56~)~4~)^32-^ and (Zr~4~(μ~3~-O)~2~(μ~2~-O H)~2~(H~2~ O)~4~(P~2~ W~16~ O~59~)~2~)^14-^ Journal of Molecular Structure, 2003, 656, 101-106 |
| 1534810 | CIF | H7 Na5 O18 Se4 | P -1 | 5.959; 7.268; 9.958 102.5; 98.71; 100.36 | 405.976 | Baran, J.; Lis, T.; Starynowicz, P. Structure and vibrational spectra of Na5 H3 (Se O4)4 * 2(H2 O) crystal Journal of Molecular Structure, 1989, 213, 51-61 |
| 1535964 | CIF | Cl5 Cr Cs2 H8 O4 | C 1 2/c 1 | 19.153; 6.141; 13.92 90; 118.24; 90 | 1442.37 | Neumann, E.; Engelen, B.; Stefov, V.; Soptrajanov, B.; Lutz, H.D. Crystal structure and infrared spectra of dicesium trans-tetraaquadichlorochromium(III) chloride Journal of Molecular Structure, 2004, 708, 105-111 |
| 1536001 | CIF | Br2 Cu2 P8 Se3 | P b c m | 8.761; 11.957; 13.858 90; 90; 90 | 1451.7 | Nilges, S.; Nilges, T.; Pfitzner, A.; Haeuseler, H. (Cu Br)2 P8 Se3: preparation, structural, and vibrational sprectroscopic characterization of an adduct of P8 Se3 cages to Cu2 Br2 rhombs Journal of Molecular Structure, 2004, 706, 89-94 |
| 1536064 | CIF | Er4 K2 O117 Si2 W22 | P -1 | 12.463; 14.849; 16.772 95.37; 94.65; 106.76 | 2939.92 | Niu, J.; Zhao, J.; Wang, J. Synthesis, characterization and crystal structure of a ErIII mono-substituted [-Si W11 O39]8- polyoxotungstate containing one-dimensional zigzag chainlike structure Journal of Molecular Structure, 2004, 701, 19-24 |
| 1536738 | CIF | Fe2 H8 O10 Se2 | P 1 21/n 1 | 6.5283; 8.8754; 7.6798 90; 98.82; 90 | 439.716 | Xiao, D.; An, H.; Wang, E.; Xu, L. Synthesis and structure of a novel three-dimensional metal selenite containing multidirectional intersecting double helical chains: [Fe2 (H2 O)4 (Se O3)2] Journal of Molecular Structure, 2005, 740, 249-253 |
| 1536892 | CIF | H16 Mo10 Na4 O40 | R 3 2 :H | 15.681; 15.681; 12.398 90; 90; 120 | 2640.16 | Feng, L.-Y.; Xu, Y.; Wang, Y.-H.; Hu, C.-W.; Qi, Y.-J.; Wang, E.-B. Synthesis and crystal structure of the first Waugh-type isopolyoxomolybdate Na4 Mo10 O32 * 8(H2 O) Journal of Molecular Structure, 2003, 645, 231-234 |
| 1541212 | CIF | Cs3 La N18 | P -1 | 9.445; 9.848; 10.105 98.58; 110.13; 102.12 | 837.343 | Mautner, F.A.; Fritzer, H.P.; Krischner, H.; Kratky, C. The crystals structure of a many-fold connected complex of lanthanum in Cs3La(N3)6 Journal of Molecular Structure, 1989, 213, 169-174 |
| 1544272 | CIF HKL | C11 H20 Co N11 O3 S | P -1 | 7.3164; 11.4668; 11.9873 110.369; 100.918; 97.158 | 905.69 | Rajni Sharma; Raj Pal Sharma; Konstantin Karaghiosoff; Thomas M. Klapoetke; Miguel Quirós; Juan M. Salas Cationic Cobaltammines as Anion Receptors: Synthesis, Spectroscopic and X-ray Structural Study of Biologically Important Saccharinate Salt, [cis-Co(en)~2~(N~3~)~2~](C~7~H~4~NSO~3~) Journal of Molecular Structure, 2009, 930, 88-94 |
| 1545239 | CIF | H16 La2 O20 S3 | P 1 n 1 | 6.881; 17.376; 6.923 90; 92.34; 90 | 827.1 | Vanderpool, Richard A.; Khan, Masood A.; Frech, Roger Structure and Raman spectra of single-crystal La2(SO4)3.8H2O Journal of Molecular Structure, 1991, 245, 255-273 |
| 1547307 | CIF | C21 H25 F N5 O7.28 | P -1 | 10.3252; 13.8631; 16.9586 101.243; 92.514; 109.471 | 2229.09 | N.N. Golovnev; M.S. Molokeev; M.K. Lesnikov; I.V. Sterkhova; V.V. Atuchin Thiobarbiturate and barbiturate salts of pefloxacin drug: Growth, structure, thermal stability and IR-spectra Journal of Molecular Structure, 2017, 1149, 367-372 |
| 1547308 | CIF | C21 H24 F N5 O5 S | P 1 21/c 1 | 12.0768; 14.712; 12.2222 90; 95.109; 90 | 2162.9 | N.N. Golovnev; M.S. Molokeev; M.K. Lesnikov; I.V. Sterkhova; V.V. Atuchin Thiobarbiturate and barbiturate salts of pefloxacin drug: Growth, structure, thermal stability and IR-spectra Journal of Molecular Structure, 2017, 1149, 367-372 |
| 1547309 | CIF | C21 H30 F N5 O8 S | P -1 | 8.4651; 9.3753; 15.8077 89.484; 88.735; 78.147 | 1227.48 | N.N. Golovnev; M.S. Molokeev; M.K. Lesnikov; I.V. Sterkhova; V.V. Atuchin Thiobarbiturate and barbiturate salts of pefloxacin drug: Growth, structure, thermal stability and IR-spectra Journal of Molecular Structure, 2017, 1149, 367-372 |
| 1549448 | CIF | C7 H6 N4 O2 | P 1 21/c 1 | 4.82; 9.782; 15.323 90; 93.407; 90 | 721.19 | Acuña-Cueva, Esther R.; Faure, René; Jiménez-Pulido, Sonia B.; Moreno-Carretero, Miguel N.; Peña-Ruiz, Tomás Study of the chelating capacity of nucleobase analogs with biological interest: XRD structural study and ab initio molecular orbital calculations on 1-methyl and 1,6,7-trimethyllumazine Journal of Molecular Structure, 2004, 697, 65 |
| 1549449 | CIF | C9 H10 N4 O2 | C 1 2 1 | 16.136; 6.585; 10.538 90; 125.15; 90 | 915.54 | Acuña-Cueva, Esther R.; Faure, René; Jiménez-Pulido, Sonia B.; Moreno-Carretero, Miguel N.; Peña-Ruiz, Tomás Study of the chelating capacity of nucleobase analogs with biological interest: XRD structural study and ab initio molecular orbital calculations on 1-methyl and 1,6,7-trimethyllumazine Journal of Molecular Structure, 2004, 697, 65 |
| 1559915 | CIF | C34.82 H25.85 Fe2 N16.96 O | C 1 2/m 1 | 19.908; 14.944; 12.194 90; 91.379; 90 | 3627 | Setifi, Zouaoui; Geiger, David; Jelsch, Christian; Maris, Thierry; Glidewell, Christopher; Mirzaei, Masoud; Arefian, Mina; Setifi, Fatima The first Fe(II) complex bearing end-to-end dicyanamide as a double bridging ligand: Crystallography study and Hirshfeld surface analysis; completed with a CSD survey Journal of Molecular Structure, 2018, 1173, 697-706 |
| 1559916 | CIF | C16 H12 Fe N8 | C 1 2/c 1 | 7.427; 16.682; 13.601 90; 96.413; 90 | 1674.6 | Setifi, Zouaoui; Geiger, David; Jelsch, Christian; Maris, Thierry; Glidewell, Christopher; Mirzaei, Masoud; Arefian, Mina; Setifi, Fatima The first Fe(II) complex bearing end-to-end dicyanamide as a double bridging ligand: Crystallography study and Hirshfeld surface analysis; completed with a CSD survey Journal of Molecular Structure, 2018, 1173, 697-706 |
| 1565987 | CIF HKL | C26 H32 N4 O8 Zn | P -1 | 8.4854; 8.9023; 10.1517 68.874; 65.755; 77.396 | 650 | Dissem, Nour; Ferhi, Najmeddine; Maris, Thierry; Duong, Adam Design, structural characterization and Hirshfeld surface analysis of Ni(II) and Zn(II) coordination polymers using mixed linker synthetic strategy based on tetratopic and macrocyclic N-donor ligands Journal of Molecular Structure, 2022, 1254, 132317 |
| 1565988 | CIF HKL | C36 H54 N8 Ni2 O8 | P -1 | 8.1759; 10.9024; 11.1088 98.356; 99.482; 100.719 | 943.68 | Dissem, Nour; Ferhi, Najmeddine; Maris, Thierry; Duong, Adam Design, structural characterization and Hirshfeld surface analysis of Ni(II) and Zn(II) coordination polymers using mixed linker synthetic strategy based on tetratopic and macrocyclic N-donor ligands Journal of Molecular Structure, 2022, 1254, 132317 |
| 1565989 | CIF HKL | C32 H36 N4 Ni O8 | P -1 | 8.7501; 9.4842; 10.6727 70.743; 68.904; 80.513 | 779.04 | Dissem, Nour; Ferhi, Najmeddine; Maris, Thierry; Duong, Adam Design, structural characterization and Hirshfeld surface analysis of Ni(II) and Zn(II) coordination polymers using mixed linker synthetic strategy based on tetratopic and macrocyclic N-donor ligands Journal of Molecular Structure, 2022, 1254, 132317 |
| 1565990 | CIF HKL | C37 H49 N6 O9 Zn1.5 | P -1 | 9.8822; 10.8076; 19.0586 91.26; 99.324; 111.144 | 1866.23 | Dissem, Nour; Ferhi, Najmeddine; Maris, Thierry; Duong, Adam Design, structural characterization and Hirshfeld surface analysis of Ni(II) and Zn(II) coordination polymers using mixed linker synthetic strategy based on tetratopic and macrocyclic N-donor ligands Journal of Molecular Structure, 2022, 1254, 132317 |
| 1572854 | CIF HKL | C32 H34 N4 O9 S3 | P -1 | 11.2834; 13.3905; 13.4806 113.251; 105.083; 98.375 | 1734.64 | Mulholland, Michael E.; Filiatrault, Heather L.; Maris, Thierry; Skene, W. G. Structural study of an electroactive allyl ester thiophenoazomethine for PDMS blending Journal of Molecular Structure, 2025, 1320, 139416-1-139416-8 |
| 5000149 | CIF | C6 H3 N3 O6 | P c a 21 | 14.065; 5.67; 9.896 90; 90; 90 | 789.19 | Laerdahl, Jon K.; Fægri, Knut; Rømming, Christian; Swang, Ole; Midtgård, Tonje; Schöffel, Klaus Substituent crowding in nitrobenzenes Journal of Molecular Structure, 1998, 445, 89-98 |
| 5000156 | CIF | C H6 N4 O3 | C 1 m 1 | 12.706; 7.26; 3.6077 90; 121.01; 90 | 285.23 | Katrusiak, A.; Szafrański, M. Structural phase transitions in guanidinium nitrate Journal of Molecular Structure, 1996, 378, 205-223 |
| 5000159 | CIF | C8 H18 O2 | P 1 21/n 1 | 8.181; 11.833; 10.392 90; 100.17; 90 | 990.2 | Slovokhotov, Yu. L.; Timofeeva, T. V.; Antipin, M. Yu.; Struchkov, Yu. T. Distortion of "tetrahedral" C~3v~ coordination in the R~3~C‒O moiety due to the reduction of molecular symmetry: X-ray, conformational, and quantum-chemical study Journal of Molecular Structure, 1984, 112, 127-140 |
| 5000199 | CIF | C3 H6 O3 | P 21 21 21 | 5.4896; 8.4221; 9.3453 90; 90; 90 | 432.07 | Schouten, A.; Kanters, J. A.; van Krieken, J. Low temperature crystal structure and molecular conformation of L-(+)-lactic acid Journal of Molecular Structure, 1994, 323, 165-168 |
| 6000130 | CIF | C8 D10 | P b c a | 10.155; 7.4649; 16.8814 90; 90; 90 | 1279.71 | Ibberson, R. M.; David, W. I. F.; Parsons, S.; Prager, M.; Shankland, K. The crystal structures of m-xylene and p-xylene, C8D10, at 4.5 k Journal of Molecular Structure, 2000, 524, 121-128 |
| 6000131 | CIF | C8 D10 | P 1 21/n 1 | 5.7337; 4.9485; 11.1385 90; 100.713; 90 | 310.53 | Ibberson, R. M.; David, W. I. F.; Parsons, S.; Prager, M.; Shankland, K. The crystal structures of m-xylene and p-xylene, C8D10, at 4.5 k Journal of Molecular Structure, 2000, 524, 121-128 |
| 6000383 | CIF | C3 H10 O8 P2 Zr | P n a 21 | 30.212; 6.6128; 5.3612 90; 90; 90 | 1071.09 | Alberti, G.; Vivani, R.; Mascaros, S. M. First structural determination of layered and pillared organic derivatives of gamma-zirconium phosphate by X-ray powder diffraction data Journal of Molecular Structure, 1998, 470, 81-92 |
| 6000384 | CIF | C3 H10 O8 P2 Zr | P 1 21/c 1 | 5.3593; 6.6217; 30.695 90; 98.81; 90 | 1076.44 | Alberti, G.; Vivani, R.; Mascaros, S. M. First structural determination of layered and pillared organic derivatives of gamma-zirconium phosphate by X-ray powder diffraction data Journal of Molecular Structure, 1998, 470, 81-92 |
| 6000385 | CIF | C2 H7 O8 P2 Zr | P m m n | 5.3797; 6.6244; 13.0111 90; 90; 90 | 463.68 | Alberti, G.; Vivani, R.; Mascaros, S. M. First structural determination of layered and pillared organic derivatives of gamma-zirconium phosphate by X-ray powder diffraction data Journal of Molecular Structure, 1998, 470, 81-92 |
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