Crystallography Open Database
Search results
Result: there are 174 entries in the selection
Switch to the old layout of the pageDownload all results as: list of COD numbers | list of CIF URLs | data in CSV format | archive of CIF files (ZIP)
Searching journal of publication like 'Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials' volume of publication is 71
COD ID | Links | Formula | Space group | Cell parameters | Cell volume | Bibliography |
---|---|---|---|---|---|---|
2019793 | CIF HKL | C11 H16 Cl N O2 | P c a 21 | 9.4272; 7.0774; 18.2519 90; 90; 90 | 1217.77 | Connor, Lauren E.; Delori, Amit; Hutchison, Ian B.; Nic Daeid, Niamh; Sutcliffe, Oliver B.; Oswald, Iain D. H. The ecstasy and the agony; compression studies of 3,4-methylenedioxymethamphetamine (MDMA) Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2015, 71 |
2019794 | CIF HKL | C11 H16 Cl N O2 | P c a 21 | 9.1478; 6.9826; 17.6799 90; 90; 90 | 1129.31 | Connor, Lauren E.; Delori, Amit; Hutchison, Ian B.; Nic Daeid, Niamh; Sutcliffe, Oliver B.; Oswald, Iain D. H. The ecstasy and the agony; compression studies of 3,4-methylenedioxymethamphetamine (MDMA) Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2015, 71 |
2019795 | CIF HKL | C11 H16 Cl N O2 | P c a 21 | 8.8661; 6.9379; 17.12 90; 90; 90 | 1053.1 | Connor, Lauren E.; Delori, Amit; Hutchison, Ian B.; Nic Daeid, Niamh; Sutcliffe, Oliver B.; Oswald, Iain D. H. The ecstasy and the agony; compression studies of 3,4-methylenedioxymethamphetamine (MDMA) Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2015, 71 |
2019796 | CIF HKL | C11 H16 Cl N O2 | P c a 21 | 8.4895; 6.8759; 16.6225 90; 90; 90 | 970.3 | Connor, Lauren E.; Delori, Amit; Hutchison, Ian B.; Nic Daeid, Niamh; Sutcliffe, Oliver B.; Oswald, Iain D. H. The ecstasy and the agony; compression studies of 3,4-methylenedioxymethamphetamine (MDMA) Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2015, 71 |
2019797 | CIF HKL | C11 H16 Cl N O2 | P c a 21 | 8.4043; 6.8578; 16.5271 90; 90; 90 | 952.54 | Connor, Lauren E.; Delori, Amit; Hutchison, Ian B.; Nic Daeid, Niamh; Sutcliffe, Oliver B.; Oswald, Iain D. H. The ecstasy and the agony; compression studies of 3,4-methylenedioxymethamphetamine (MDMA) Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2015, 71 |
2019798 | CIF HKL | C11 H16 Cl N O2 | P c a 21 | 8.3242; 6.8403; 16.447 90; 90; 90 | 936.49 | Connor, Lauren E.; Delori, Amit; Hutchison, Ian B.; Nic Daeid, Niamh; Sutcliffe, Oliver B.; Oswald, Iain D. H. The ecstasy and the agony; compression studies of 3,4-methylenedioxymethamphetamine (MDMA) Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2015, 71 |
2019799 | CIF HKL | C11 H16 Cl N O2 | P c a 21 | 8.3325; 6.814; 16.4416 90; 90; 90 | 933.5 | Connor, Lauren E.; Delori, Amit; Hutchison, Ian B.; Nic Daeid, Niamh; Sutcliffe, Oliver B.; Oswald, Iain D. H. The ecstasy and the agony; compression studies of 3,4-methylenedioxymethamphetamine (MDMA) Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2015, 71 |
2019910 | CIF HKL Paper | C10 H19 N5 O5 S | P -1 | 12.0229; 12.1092; 13.2095 98.921; 115.403; 108.241 | 1553.23 | Gomathi, Sundaramoorthy; Nirmalram, Jeyaraman Selvaraj; Muthiah, Packianathan Thomas Hydrogen bonding patterns in salts of derivatives of aminopyrimidine and thiobarbituric acid Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2015, 71 |
2019911 | CIF HKL Paper | C10 H16 N5 O5.75 S | P -1 | 10.2941; 10.9564; 14.3656 77.876; 86.712; 75.243 | 1531.84 | Gomathi, Sundaramoorthy; Nirmalram, Jeyaraman Selvaraj; Muthiah, Packianathan Thomas Hydrogen bonding patterns in salts of derivatives of aminopyrimidine and thiobarbituric acid Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2015, 71 |
2019912 | CIF HKL Paper | C18 H22 N6 O5 S | P 1 21/c 1 | 7.8329; 15.2433; 17.7173 90; 101.925; 90 | 2069.78 | Gomathi, Sundaramoorthy; Nirmalram, Jeyaraman Selvaraj; Muthiah, Packianathan Thomas Hydrogen bonding patterns in salts of derivatives of aminopyrimidine and thiobarbituric acid Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2015, 71 |
2020862 | CIF HKL Paper | C32 H22 Cu2 N0 O10 | P 42/m n m | 18.757; 18.757; 36.092 90; 90; 90 | 12698.1 | Chen, Ying-Pin; Liu, Tian-Fu; Fordham, Stephen; Zhou, Hong-Cai Crystal engineering on superpolyhedral building blocks in metal‒organic frameworks applied in gas adsorption Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2015, 71, 613-610 |
2020863 | CIF HKL | C32 H22 N0 Ni3.17 O16 | F m -3 m | 40.9779; 40.9779; 40.9779 90; 90; 90 | 68810 | Chen, Ying-Pin; Liu, Tian-Fu; Fordham, Stephen; Zhou, Hong-Cai Crystal engineering on superpolyhedral building blocks in metal‒organic frameworks applied in gas adsorption Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2015, 71, 613 |
2020864 | CIF HKL Paper | C16 H24 Br4 Cu N2 | C 1 2/c 1 | 17.6373; 9.4076; 14.7798 90; 118.396; 90 | 2157.27 | Kelley, Annette; Nalla, Sowjanya; Bond, Marcus R. The square-planar to flattened-tetrahedral CuX42−(X= Cl, Br) structural phase transition in 1,2,6-trimethylpyridinium salts Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2015, 71, 48-60 |
2020865 | CIF HKL Paper | C14 H20 Cl4 Cu N2 | P b c n | 16.9587; 7.8858; 13.8774 90; 90; 90 | 1855.87 | Kelley, Annette; Nalla, Sowjanya; Bond, Marcus R. The square-planar to flattened-tetrahedral CuX42−(X= Cl, Br) structural phase transition in 1,2,6-trimethylpyridinium salts Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2015, 71, 48-60 |
2020866 | CIF HKL Paper | C14 H20 Br4 Cu N2 | C 1 2/c 1 | 14.551; 7.8249; 17.0624 90; 97.54; 90 | 1925.93 | Kelley, Annette; Nalla, Sowjanya; Bond, Marcus R. The square-planar to flattened-tetrahedral CuX42−(X= Cl, Br) structural phase transition in 1,2,6-trimethylpyridinium salts Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2015, 71, 48-60 |
2020867 | CIF HKL Paper | C14 H20 Br4 Cu N2 | C 1 2/c 1 | 14.6041; 7.9883; 17.1986 90; 97.345; 90 | 1989.96 | Kelley, Annette; Nalla, Sowjanya; Bond, Marcus R. The square-planar to flattened-tetrahedral CuX42−(X= Cl, Br) structural phase transition in 1,2,6-trimethylpyridinium salts Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2015, 71, 48-60 |
2020868 | CIF HKL Paper | C14 H20 Cl4 Cu N2 | C 1 2/c 1 | 14.3451; 7.5569; 16.6038 90; 96.309; 90 | 1789.03 | Kelley, Annette; Nalla, Sowjanya; Bond, Marcus R. The square-planar to flattened-tetrahedral CuX42−(X= Cl, Br) structural phase transition in 1,2,6-trimethylpyridinium salts Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2015, 71, 48-60 |
2020869 | CIF HKL Paper | C14 H20 Cl4 Cu N2 | C 1 2/c 1 | 14.4831; 7.7267; 16.6432 90; 95.84; 90 | 1852.82 | Kelley, Annette; Nalla, Sowjanya; Bond, Marcus R. The square-planar to flattened-tetrahedral CuX42−(X= Cl, Br) structural phase transition in 1,2,6-trimethylpyridinium salts Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2015, 71, 48-60 |
2020870 | CIF HKL Paper | C14 H20 Cl4 Cu N2 | P b c n | 16.9411; 8.2218; 13.8212 90; 90; 90 | 1925.1 | Kelley, Annette; Nalla, Sowjanya; Bond, Marcus R. The square-planar to flattened-tetrahedral CuX42−(X= Cl, Br) structural phase transition in 1,2,6-trimethylpyridinium salts Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2015, 71, 48-60 |
2020871 | CIF HKL Paper | C16 H24 Br4 Cu N2 | C 1 2/m 1 | 13.0879; 9.4953; 8.7957 90; 113.631; 90 | 1001.41 | Kelley, Annette; Nalla, Sowjanya; Bond, Marcus R. The square-planar to flattened-tetrahedral CuX42−(X= Cl, Br) structural phase transition in 1,2,6-trimethylpyridinium salts Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2015, 71, 48-60 |
2020872 | CIF HKL Paper | C16 H24 Br4 Cu N2 | P -1 | 8.0517; 9.3247; 16.4524 75.997; 88.567; 65.757 | 1088.97 | Kelley, Annette; Nalla, Sowjanya; Bond, Marcus R. The square-planar to flattened-tetrahedral CuX42−(X= Cl, Br) structural phase transition in 1,2,6-trimethylpyridinium salts Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2015, 71, 48-60 |
2020873 | CIF HKL Paper | C16 H24 Cl4 Cu N2 | C 1 2/m 1 | 12.9074; 9.2262; 8.6377 90; 114.925; 90 | 932.82 | Kelley, Annette; Nalla, Sowjanya; Bond, Marcus R. The square-planar to flattened-tetrahedral CuX42−(X= Cl, Br) structural phase transition in 1,2,6-trimethylpyridinium salts Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2015, 71, 48-60 |
2020874 | CIF HKL Paper | C16 H24 Cl4 Cu N2 | C 1 2/m 1 | 13.191; 9.2068; 8.7242 90; 114.595; 90 | 963.4 | Kelley, Annette; Nalla, Sowjanya; Bond, Marcus R. The square-planar to flattened-tetrahedral CuX42−(X= Cl, Br) structural phase transition in 1,2,6-trimethylpyridinium salts Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2015, 71, 48-60 |
2020875 | CIF HKL Paper | C16 H24 Cl4 Cu N2 | P -1 | 7.9236; 9.1502; 16.1341 75.409; 86.964; 64.493 | 1019.63 | Kelley, Annette; Nalla, Sowjanya; Bond, Marcus R. The square-planar to flattened-tetrahedral CuX42−(X= Cl, Br) structural phase transition in 1,2,6-trimethylpyridinium salts Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2015, 71, 48-60 |
2020876 | CIF HKL Paper | C18 H28 Cl4 Cu N2 | P 1 21/c 1 | 6.4234; 22.4819; 8.4552 90; 116.314; 90 | 1094.49 | Kelley, Annette; Nalla, Sowjanya; Bond, Marcus R. The square-planar to flattened-tetrahedral CuX42−(X= Cl, Br) structural phase transition in 1,2,6-trimethylpyridinium salts Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 2015, 71, 48-60 |
2105998 | CIF Paper | C16 H16 | P -4 n 2 | 7.6726; 7.6726; 9.191 90; 90; 90 | 541.063 | Wolf, Hilke; Jørgensen, Mads R. V.; Chen, Yu-Sheng; Herbst-Irmer, Regine; Stalke, Dietmar Charge density investigations on [2,2]-paracyclophane ‒ in data we trust Acta Crystallographica Section B, 2015, 71 |
2105999 | CIF HKL | C16 H16 | P -4 n 2 | 7.6619; 7.6619; 9.183 90; 90; 90 | 539.085 | Wolf, Hilke; Jørgensen, Mads R. V.; Chen, Yu-Sheng; Herbst-Irmer, Regine; Stalke, Dietmar Charge density investigations on [2,2]-paracyclophane ‒ in data we trust Acta Crystallographica Section B, 2015, 71 |
2106000 | CIF | C16 H16 | P -4 n 2 | 7.6761; 7.6761; 9.1966 90; 90; 90 | 541.887 | Wolf, Hilke; Jørgensen, Mads R. V.; Chen, Yu-Sheng; Herbst-Irmer, Regine; Stalke, Dietmar Charge density investigations on [2,2]-paracyclophane ‒ in data we trust Acta Crystallographica Section B, 2015, 71 |
2106001 | CIF HKL | C16 H16 | P -4 n 2 | 7.6648; 7.6648; 9.1858 90; 90; 90 | 539.658 | Wolf, Hilke; Jørgensen, Mads R. V.; Chen, Yu-Sheng; Herbst-Irmer, Regine; Stalke, Dietmar Charge density investigations on [2,2]-paracyclophane ‒ in data we trust Acta Crystallographica Section B, 2015, 71 |
2106002 | CIF HKL Paper | C4 H12 Cl4 Co N2 | P 21 21 21 | 8.2876; 11.1324; 11.9121 90; 90; 90 | 1099.02 | Decaroli, C.; Arevalo-Lopez, A. M.; Woodall, C. H.; Rodriguez, E. E.; Attfield, J. P.; Parker, S. F.; Stock, C. (C~4~H~12~N~2~)[CoCl~4~]: tetrahedrally coordinated Co^2+^ without the orbital degeneracy Acta Crystallographica Section B, 2015, 71 |
2106003 | CIF | C34 H50 O7 | P 1 21 1 | 7.476; 35.981; 11.359 90; 90.944; 90 | 3055.09 | Tykarska, Ewa; Gdaniec, Maria Solid-state supramolecular architecture of carbenoxolone ‒ comparative studies with glycyrrhetinic and glycyrrhizic acids Acta Crystallographica Section B, 2015, 71 |
2106004 | CIF HKL | C37 H56 O9 | P 1 21 1 | 13.064; 7.319; 18.617 90; 103.515; 90 | 1730.78 | Tykarska, Ewa; Gdaniec, Maria Solid-state supramolecular architecture of carbenoxolone ‒ comparative studies with glycyrrhetinic and glycyrrhizic acids Acta Crystallographica Section B, 2015, 71 |
2106005 | CIF HKL | C38 H60 O9 | P 21 21 21 | 7.2834; 11.6425; 41.9069 90; 90; 90 | 3553.58 | Tykarska, Ewa; Gdaniec, Maria Solid-state supramolecular architecture of carbenoxolone ‒ comparative studies with glycyrrhetinic and glycyrrhizic acids Acta Crystallographica Section B, 2015, 71 |
2106006 | CIF HKL | C76 H119 Na O18 | P 1 21 1 | 7.3497; 11.8061; 42.4208 90; 92.476; 90 | 3677.47 | Tykarska, Ewa; Gdaniec, Maria Solid-state supramolecular architecture of carbenoxolone ‒ comparative studies with glycyrrhetinic and glycyrrhizic acids Acta Crystallographica Section B, 2015, 71 |
2106007 | CIF Paper | C11 H8 O3 | P 1 21/n 1 | 6.9798; 3.8107; 32.79 90; 93.901; 90 | 870.1 | Zhang, Qi; Li, Meiqi; Mei, Xuefeng A new polymorph of 1-hydroxy-2-naphthoic acid obtained during failed co-crystallization experiments Acta Crystallographica Section B, 2015, 71 |
2106008 | CIF | C11 H8 O3 | C 1 2/c 1 | 20.92; 6.9926; 14.688 90; 125.339; 90 | 1752.7 | Zhang, Qi; Li, Meiqi; Mei, Xuefeng A new polymorph of 1-hydroxy-2-naphthoic acid obtained during failed co-crystallization experiments Acta Crystallographica Section B, 2015, 71 |
2106009 | CIF HKL Paper | Mo2.603 Nd4.365 O16.47 Pb0.335 | P n -3 n :1 | 11.0421; 11.0421; 11.0421 90; 90; 90 | 1346.3 | Antipin, Alexander M.; Sorokina, Natalia I.; Alekseeva, Olga A.; Kuskova, Alexandra N.; Kharitonova, Elena P.; Orlova, Ekaterina I.; Voronkova, Valentina I. Structure of fluorite-like compound based on Nd~5~Mo~3~O~16~ with lead partly substituting for neodymium Acta Crystallographica Section B, 2015, 71 |
2106010 | CIF Paper | Ba O6.84 Si2 Ti | P 1 21/n 1 | 7.98355; 10.0084; 7.47952 90; 100.321; 90 | 587.96 | Viani, Alberto; Palermo, Andrea; Zanardi, Stefano; Demitri, Nicola; Petrícek, Václav; Varini, Federico; Belluso, Elena; Ståhl, Kenny; Gualtieri, Alessandro Francesco Structure and stability of BaTiSi~2~O~7~ Acta Crystallographica Section B, 2015, 71 |
2106011 | CIF Paper | Ba O7 Si2 Ti | P -1 | 7.99385; 10.01017; 7.47514 90.0836; 100.368; 89.9368 | 588.392 | Viani, Alberto; Palermo, Andrea; Zanardi, Stefano; Demitri, Nicola; Petrícek, Václav; Varini, Federico; Belluso, Elena; Ståhl, Kenny; Gualtieri, Alessandro Francesco Structure and stability of BaTiSi~2~O~7~ Acta Crystallographica Section B, 2015, 71 |
2106012 | CIF Paper | C18 H30 Cl N9 O5 | P -1 | 9.445; 10.3974; 13.3661 77.188; 89.846; 67.043 | 1173.4 | Gerhardt, Valeska; Egert, Ernst Cocrystals of 6-chlorouracil and 6-chloro-3-methyluracil: exploring their hydrogen-bond-based synthon motifs with several triazine and pyrimidine derivatives Acta Crystallographica Section B, 2015, 71, 209-220 |
2106013 | CIF HKL Paper | C13 H26 N8 O3 | P 1 21/n 1 | 7.6291; 21.0118; 10.969 90; 98.95; 90 | 1736.93 | Gerhardt, Valeska; Egert, Ernst Cocrystals of 6-chlorouracil and 6-chloro-3-methyluracil: exploring their hydrogen-bond-based synthon motifs with several triazine and pyrimidine derivatives Acta Crystallographica Section B, 2015, 71, 209-220 |
2106014 | CIF HKL Paper | C12 H19 Cl N8 O3 | P -1 | 6.997; 8.614; 13.8513 85.725; 84.516; 75.572 | 803.7 | Gerhardt, Valeska; Egert, Ernst Cocrystals of 6-chlorouracil and 6-chloro-3-methyluracil: exploring their hydrogen-bond-based synthon motifs with several triazine and pyrimidine derivatives Acta Crystallographica Section B, 2015, 71, 209-220 |
2106015 | CIF HKL Paper | C11 H19 Cl N8 O4 | P -1 | 7.1719; 8.6197; 13.5029 94.574; 92.707; 99.84 | 818.3 | Gerhardt, Valeska; Egert, Ernst Cocrystals of 6-chlorouracil and 6-chloro-3-methyluracil: exploring their hydrogen-bond-based synthon motifs with several triazine and pyrimidine derivatives Acta Crystallographica Section B, 2015, 71, 209-220 |
2106016 | CIF HKL | C10 H14 Cl2 N8 O3 | P -1 | 8.4573; 9.3488; 10.8269 72.144; 77.879; 77.444 | 785.79 | Gerhardt, Valeska; Egert, Ernst Cocrystals of 6-chlorouracil and 6-chloro-3-methyluracil: exploring their hydrogen-bond-based synthon motifs with several triazine and pyrimidine derivatives Acta Crystallographica Section B, 2015, 71, 209-220 |
2106017 | CIF HKL | C10 H14 Cl2 N8 O3 | P -1 | 11.9691; 12.3455; 12.4618 109.385; 96.199; 111.598 | 1558.47 | Gerhardt, Valeska; Egert, Ernst Cocrystals of 6-chlorouracil and 6-chloro-3-methyluracil: exploring their hydrogen-bond-based synthon motifs with several triazine and pyrimidine derivatives Acta Crystallographica Section B, 2015, 71, 209-220 |
2106018 | CIF HKL | C5 H5 Cl N2 O2 | P 1 21/c 1 | 4.4135; 15.78; 9.0645 90; 92.025; 90 | 630.9 | Gerhardt, Valeska; Egert, Ernst Cocrystals of 6-chlorouracil and 6-chloro-3-methyluracil: exploring their hydrogen-bond-based synthon motifs with several triazine and pyrimidine derivatives Acta Crystallographica Section B, 2015, 71, 209-220 |
2106019 | CIF | C17 H36 Cl4 N16 O3 | C 1 2/m 1 | 18.6341; 13.0507; 12.3166 90; 101.365; 90 | 2936.5 | Gerhardt, Valeska; Egert, Ernst Cocrystals of 6-chlorouracil and 6-chloro-3-methyluracil: exploring their hydrogen-bond-based synthon motifs with several triazine and pyrimidine derivatives Acta Crystallographica Section B, 2015, 71, 209-220 |
2106020 | CIF HKL Paper | C3 H12 Mo0.2 N6 O4 S4 Zn0.75 | P c a 21 | 11.153; 7.7691; 15.408 90; 90; 90 | 1335.1 | Rajasekar, M.; Muthu, K.; Aditya Prasad, A.; Agilandeshwari, R.; Meenakshisundaram, SP Synthesis, growth, structure and characterization of molybdenum zinc thiourea complex crystals Acta Crystallographica Section B, 2015, 71 |
2106021 | CIF HKL Paper | Li Na O4 S | P 3 1 c | 7.6281; 7.6281; 9.8562 90; 90; 120 | 496.68 | Karppinen, Markku Crystal structure, atomic net charges and electric moments in pyroelectric LiNaSO~4~ at 296K Acta Crystallographica Section B, 2015, 71, 334-341 |
2106022 | CIF HKL Paper | F6 K2 Si | F m -3 m | 8.1345; 8.1345; 8.1345 90; 90; 90 | 538.26 | Göbel, Ole F.; ten Elshof, Johan E.; Kaminsky, Werner; Hannss, Matthias Optical anomaly in artificial cubic hieratite, K~2~[SiF~6~] Acta Crystallographica Section B, 2015, 71, 328-333 |
Back to the search form
Your own data is not in the COD? Deposit it, thanks!