Crystallography Open Database

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2020974 CIF
HKL
C21 H31 N13 O3 S2C 1 c 110.0743; 14.383; 18.647
90; 100.427; 90
2657.3Hützler, Wilhelm Maximilian; Bolte, Michael
Sulfur as hydrogen-bond acceptor in cocrystals of 2-thio-modified thymine
Acta Crystallographica Section C, 2018, 74, 21-30
2020975 CIF
HKL
C15.5 H18.5 N7.5 O1.5 SP 1 21/n 111.1237; 19.5259; 16.7313
90; 100.9; 90
3568.5Hützler, Wilhelm Maximilian; Bolte, Michael
Sulfur as hydrogen-bond acceptor in cocrystals of 2-thio-modified thymine
Acta Crystallographica Section C, 2018, 74, 21-30
2020976 CIF
HKL
C21 H31 N13 O5 S2C 1 2/c 122.573; 9.1593; 13.9211
90; 98.701; 90
2845.1Hützler, Wilhelm Maximilian; Bolte, Michael
Sulfur as hydrogen-bond acceptor in cocrystals of 2-thio-modified thymine
Acta Crystallographica Section C, 2018, 74, 21-30
2020977 CIF
HKL
C22 H33 N13 O5 S2C 1 2/c 123.53; 8.7478; 14.2006
90; 102.037; 90
2858.7Hützler, Wilhelm Maximilian; Bolte, Michael
Sulfur as hydrogen-bond acceptor in cocrystals of 2-thio-modified thymine
Acta Crystallographica Section C, 2018, 74, 21-30
2020978 CIF
HKL
C21 H30 N18 O3 S3R -317.6827; 17.6827; 16.4925
90; 90; 120
4466Hützler, Wilhelm Maximilian; Bolte, Michael
Sulfur as hydrogen-bond acceptor in cocrystals of 2-thio-modified thymine
Acta Crystallographica Section C, 2018, 74, 21-30
2020979 CIF
HKL
Paper
C28 H44 N2P 1 21/n 112.992; 12.399; 23.385
90; 92.81; 90
3763Dolinar, Brian S.; Samedov, Kerim; Maloney, Andrew G. P.; West, Robert; Khrustalev, Victor N.; Guzei, Ilia A.
A chiral diamine: practical implications of a three-stereoisomer cocrystallization
Acta Crystallographica Section C, 2018, 74, 54-61
2020980 CIF
HKL
Paper
C51 H42 Cu3 F6 I2 N3 P4P 1 21/n 118.931; 12.4391; 21.78
90; 98.012; 90
5078.8Zhu, Qiu-Meng; Song, Li; Chai, Wen-Xiang; Shen, Hang-Yan; Wei, Qin-Hua; Qin, Lai-Shun
A novel luminescent ionic trinuclear Cu~3~I~2~ cluster cuprous complex supported by a P^N ligand: synthesis, structure characterization, properties and TD‒DFT calculations
Acta Crystallographica Section C, 2018, 74, 62-68
2020981 CIFC16 H14 N2 O4 SP -16.9783; 9.7631; 11.8912
78.365; 74.458; 81.063
760.07Sevinçek, Resul; Barut Celepci, Duygu; Köktaş Koca, Serap; Akgül, Özlem; Aygün, Muittin
Substituent position effect on the crystal structures of <i>N</i>-phenyl-2-phthalimidoethanesulfonamide derivatives
Acta Crystallographica Section C, 2018, 74, 31-36
2020982 CIFC16 H13 N3 O6 SP -17.1547; 10.4322; 11.8228
100.106; 104.043; 102.278
812.14Sevinçek, Resul; Barut Celepci, Duygu; Köktaş Koca, Serap; Akgül, Özlem; Aygün, Muittin
Substituent position effect on the crystal structures of <i>N</i>-phenyl-2-phthalimidoethanesulfonamide derivatives
Acta Crystallographica Section C, 2018, 74, 31-36
2020983 CIFC17 H16 N2 O5 SP 1 21/n 110.9408; 7.2555; 21.1923
90; 99.838; 90
1657.5Sevinçek, Resul; Barut Celepci, Duygu; Köktaş Koca, Serap; Akgül, Özlem; Aygün, Muittin
Substituent position effect on the crystal structures of <i>N</i>-phenyl-2-phthalimidoethanesulfonamide derivatives
Acta Crystallographica Section C, 2018, 74, 31-36
2020984 CIFC18 H20 N2 O5 SP 1 21/c 115.356; 7.4014; 25.061
90; 141.36; 90
1778.6Sevinçek, Resul; Barut Celepci, Duygu; Köktaş Koca, Serap; Akgül, Özlem; Aygün, Muittin
Substituent position effect on the crystal structures of <i>N</i>-phenyl-2-phthalimidoethanesulfonamide derivatives
Acta Crystallographica Section C, 2018, 74, 31-36
2020985 CIF
HKL
Paper
C30 H38 N10 O5 ZnP -18.7481; 11.9399; 16.4168
84.921; 88.623; 71.161
1616.51Liu, Yaru; Liu, Lan; Zhang, Xiao; Liang, Guorui; Gong, Xuebing
Two zinc(II) coordination complexes based on an asymmetric multidentate ligand: syntheses, structures, selective fluorescence sensing of iron(III) ions and thermal analyses
Acta Crystallographica Section C, 2018, 74, 13-20
2020986 CIF
HKL
C26 H30 N16 ZnP -17.087; 13.7109; 15.2483
84.36; 83.99; 82.531
1455.62Liu, Yaru; Liu, Lan; Zhang, Xiao; Liang, Guorui; Gong, Xuebing
Two zinc(II) coordination complexes based on an asymmetric multidentate ligand: syntheses, structures, selective fluorescence sensing of iron(III) ions and thermal analyses
Acta Crystallographica Section C, 2018, 74, 13-20
2020987 CIF
HKL
Paper
C6 H11 N O5 SP 1 21/n 111.3338; 5.765; 13.9048
90; 110.371; 90
851.71Langenstück, Stefanie; Zhao, Chenchen; Englert, Ulli
The ephemeral dihydrate of sulfanilic acid
Acta Crystallographica Section C, 2018, 74, 7-12
2020988 CIF
HKL
Paper
C30 H38 N6 O10 S4P -18.5763; 9.7305; 11.4194
111.379; 108.656; 93.04
825.08Som, Bozumeh; Shue, Jessica R.; Smith, Mark D.; Shimizu, Linda S.
Temperature-induced pseudopolymorphism of molecular salts from a pyridyl bis-urea macrocycle and naphthalene-1,5-disulfonic acid
Acta Crystallographica Section C, 2018, 74, 75-81
2020989 CIF
HKL
Paper
C28 H32 N6 O9 S3P 1 21/n 18.9076; 25.5878; 13.6411
90; 105.644; 90
2994Som, Bozumeh; Shue, Jessica R.; Smith, Mark D.; Shimizu, Linda S.
Temperature-induced pseudopolymorphism of molecular salts from a pyridyl bis-urea macrocycle and naphthalene-1,5-disulfonic acid
Acta Crystallographica Section C, 2018, 74, 75-81
2020990 CIF
HKL
Paper
C16 H16 Cl N3P b c m8.8317; 24.261; 6.9706
90; 90; 90
1493.6Macías, Mario A.; Castillo, Juan-Carlos; Portilla, Jaime
A series of (<i>E</i>)-5-(arylideneamino)-1-<i>tert</i>-butyl-1<i>H</i>-pyrrole-3-carbonitriles and their reduction products to secondary amines: syntheses and X-ray structural studies
Acta Crystallographica Section C, 2018, 74, 82-93
2020991 CIF
HKL
Paper
C16 H15 Cl2 N3P 1 21/c 16.5428; 7.9586; 30.415
90; 92.987; 90
1581.6Macías, Mario A.; Castillo, Juan-Carlos; Portilla, Jaime
A series of (<i>E</i>)-5-(arylideneamino)-1-<i>tert</i>-butyl-1<i>H</i>-pyrrole-3-carbonitriles and their reduction products to secondary amines: syntheses and X-ray structural studies
Acta Crystallographica Section C, 2018, 74, 82-93
2020992 CIF
HKL
Paper
C15 H16 N4P -18.1494; 9.0629; 9.4859
92.465; 97.113; 97.136
688.61Macías, Mario A.; Castillo, Juan-Carlos; Portilla, Jaime
A series of (<i>E</i>)-5-(arylideneamino)-1-<i>tert</i>-butyl-1<i>H</i>-pyrrole-3-carbonitriles and their reduction products to secondary amines: syntheses and X-ray structural studies
Acta Crystallographica Section C, 2018, 74, 82-93
2020993 CIF
HKL
Paper
C16 H18 Cl N3P 1 21/c 18.2422; 9.2361; 20.623
90; 98.521; 90
1552.6Macías, Mario A.; Castillo, Juan-Carlos; Portilla, Jaime
A series of (<i>E</i>)-5-(arylideneamino)-1-<i>tert</i>-butyl-1<i>H</i>-pyrrole-3-carbonitriles and their reduction products to secondary amines: syntheses and X-ray structural studies
Acta Crystallographica Section C, 2018, 74, 82-93
2020994 CIF
HKL
Paper
C16 H17 Cl2 N3P -18.97; 9.3244; 10.4645
105.057; 103.589; 95.078
811Macías, Mario A.; Castillo, Juan-Carlos; Portilla, Jaime
A series of (<i>E</i>)-5-(arylideneamino)-1-<i>tert</i>-butyl-1<i>H</i>-pyrrole-3-carbonitriles and their reduction products to secondary amines: syntheses and X-ray structural studies
Acta Crystallographica Section C, 2018, 74, 82-93
2020995 CIF
HKL
Paper
C5 H6 Cl N5 OP 1 21/c 114.0359; 13.693; 7.7026
90; 92.754; 90
1478.68Budniak, Urszula Anna; Dominiak, Paulina Maria
Molecular tapes in the structure of isoguaninium chloride
Acta Crystallographica Section C, 2018, 74, 108-112
2020996 CIF
HKL
Paper
C56 H36 Cd Cl14 N8 O16P 1 21 113.8485; 15.0536; 16.6819
90; 109.395; 90
3280.3Liu, Jian-Jun; Dong, Ying; Chen, Li-Zhen; Wang, Ling; Xia, Shu-Biao; Huang, Chang-Cang
A two-dimensional Cd^II^ coordination polymer based on naphthalenediimide: synthesis, crystal structure and photochromic properties
Acta Crystallographica Section C, 2018, 74, 94-99
2020998 CIF
HKL
Paper
C30 H22 Ca N2 O4P b c n27.0933; 11.2988; 7.8989
90; 90; 90
2418.03Bendjellal, Nassima; Trifa, Chahrazed; Bouacida, Sofiane; Boudaren, Chaouki; Boudraa, Mhamed; Merazig, Hocine
Two novel alkaline earth coordination polymers constructed from cinnamic acid and 1,10-phenanthroline: synthesis and structural and thermal properties
Acta Crystallographica Section C, 2018, 74
2020999 CIF
HKL
Paper
C30 H22 Ba N2 O4R -3 :H36.4542; 36.4542; 10.3535
90; 90; 120
11915.5Bendjellal, Nassima; Trifa, Chahrazed; Bouacida, Sofiane; Boudaren, Chaouki; Boudraa, Mhamed; Merazig, Hocine
Two novel alkaline earth coordination polymers constructed from cinnamic acid and 1,10-phenanthroline: synthesis and structural and thermal properties
Acta Crystallographica Section C, 2018, 74
2021000 CIF
HKL
Paper
F12 Hf2 Sr2P 1 21/c 15.9762; 5.9949; 14.426
90; 99.36; 90
509.96Laval, Jean-Paul; Mayet, Richard
High-temperature monoclinic α-SrHfF~6~, and isostructural α-SrZrF~6~: associating Hf~2~F~12~ bipolyhedra and SrF~8~ snub disphenoids
Acta Crystallographica Section C, 2018, 74
2021002 CIF
HKL
Paper
C13 H15 Cu N3 O8P 1 21/c 110.8492; 14.2931; 9.8604
90; 109.543; 90
1440.95Klongdee, Fatima; Boonmak, Jaursup; Youngme, Sujittra
Effect of pH on the charge-assisted hydrogen-bonded assembly of the anionic [Cu(oxalate)~2~]^2{-^} building unit and <i>N</i>,<i>N</i>'-ditopic cations
Acta Crystallographica Section C, 2018, 74
2021003 CIF
HKL
Paper
C16 H14 Cu N2 O8P -13.8486; 10.238; 10.608
109.382; 95.641; 97.93
385.85Klongdee, Fatima; Boonmak, Jaursup; Youngme, Sujittra
Effect of pH on the charge-assisted hydrogen-bonded assembly of the anionic [Cu(oxalate)~2~]^2{-^} building unit and <i>N</i>,<i>N</i>'-ditopic cations
Acta Crystallographica Section C, 2018, 74
2021004 CIF
HKL
Paper
Bi8.27 Ca11 In1.73I 4/m m m12.3534; 12.3534; 17.433
90; 90; 90
2660.4Ovchinnikov, Alexander; Bobev, Svilen
On the effect of Ga and In substitutions in the Ca~11~Bi~10~ and Yb~11~Bi~10~ bismuthides crystallizing in the tetragonal Ho~11~Ge~10~ structure type
Acta Crystallographica Section C, 2018, 74
2021005 CIF
HKL
C18 H26.48 N2 O9.24C 2 2 2116.3993; 12.5755; 21.2196
90; 90; 90
4376.1Veselovsky, Vladimir V.; Lozanova, Antonina V.; Isaeva, Vera I.; Lobova, Anna A.; Fitch, Andrew N.; Chernyshev, Vladimir V.
Optically active derivatives of terephthalic acid: four crystal structures from two powder patterns
Acta Crystallographica Section C Structural Chemistry, 2018, 74
2021006 CIF
HKL
C18 H26.16 N2 O9.08P 2 2 2116.4332; 12.3817; 21.3581
90; 90; 90
4345.8Veselovsky, Vladimir V.; Lozanova, Antonina V.; Isaeva, Vera I.; Lobova, Anna A.; Fitch, Andrew N.; Chernyshev, Vladimir V.
Optically active derivatives of terephthalic acid: four crystal structures from two powder patterns
Acta Crystallographica Section C Structural Chemistry, 2018, 74
2021007 CIF
HKL
C13 H14 N2 O5C 2 2 217.622; 18.818; 17.4277
90; 90; 90
2499.7Veselovsky, Vladimir V.; Lozanova, Antonina V.; Isaeva, Vera I.; Lobova, Anna A.; Fitch, Andrew N.; Chernyshev, Vladimir V.
Optically active derivatives of terephthalic acid: four crystal structures from two powder patterns
Acta Crystallographica Section C Structural Chemistry, 2018, 74
2021008 CIF
HKL
C13 H14 N2 O5P 21 21 2117.4407; 9.7795; 7.0567
90; 90; 90
1203.6Veselovsky, Vladimir V.; Lozanova, Antonina V.; Isaeva, Vera I.; Lobova, Anna A.; Fitch, Andrew N.; Chernyshev, Vladimir V.
Optically active derivatives of terephthalic acid: four crystal structures from two powder patterns
Acta Crystallographica Section C Structural Chemistry, 2018, 74
2021009 CIF
HKL
Paper
C12 H16 O5P -17.8601; 8.2489; 10.7883
81.538; 72.352; 61.93
588.15Nestler, Robert; Schwarzer, Anke; Gruber, Tobias
Different supramolecular interactions mediated by Br atoms in the crystal structures of three anisole derivatives
Acta Crystallographica Section C, 2018, 74
2021010 CIF
HKL
Paper
C9 H11 Br O3P n a 2113.1596; 16.2514; 4.4735
90; 90; 90
956.71Nestler, Robert; Schwarzer, Anke; Gruber, Tobias
Different supramolecular interactions mediated by Br atoms in the crystal structures of three anisole derivatives
Acta Crystallographica Section C, 2018, 74
2021011 CIF
HKL
Paper
C9 H9 Br3 OC 1 2/c 133.315; 4.3913; 15.9655
90; 110.142; 90
2192.8Nestler, Robert; Schwarzer, Anke; Gruber, Tobias
Different supramolecular interactions mediated by Br atoms in the crystal structures of three anisole derivatives
Acta Crystallographica Section C, 2018, 74
2021012 CIF
HKL
Paper
Au1.23 In0.93 Pd1.84P m -3 m4.034; 4.034; 4.034
90; 90; 90
65.646Ptashkina, Evgeniya A.; Kabanova, Elizaveta G.; Tursina, Anna I.; Yatsenko, Alexandr V.; Kuznetsov, Victor N.
Synthesis and crystal structure of a new Cu~3~Au-type ternary phase in the Au‒In‒Pd system: distribution of atoms over crystallographic positions
Acta Crystallographica Section C, 2018, 74
2021013 CIF
HKL
Paper
Au1.23 In0.93 Pd1.84P m -3 m4.034; 4.034; 4.034
90; 90; 90
65.646Ptashkina, Evgeniya A.; Kabanova, Elizaveta G.; Tursina, Anna I.; Yatsenko, Alexandr V.; Kuznetsov, Victor N.
Synthesis and crystal structure of a new Cu~3~Au-type ternary phase in the Au‒In‒Pd system: distribution of atoms over crystallographic positions
Acta Crystallographica Section C, 2018, 74
2021014 CIF
HKL
Paper
Au1.49 In0.89 Pd1.62P m -3 m4.0408; 4.0408; 4.0408
90; 90; 90
65.98Ptashkina, Evgeniya A.; Kabanova, Elizaveta G.; Tursina, Anna I.; Yatsenko, Alexandr V.; Kuznetsov, Victor N.
Synthesis and crystal structure of a new Cu~3~Au-type ternary phase in the Au‒In‒Pd system: distribution of atoms over crystallographic positions
Acta Crystallographica Section C, 2018, 74
2021015 CIF
HKL
Paper
Au1.49 In0.89 Pd1.62P m -3 m4.0408; 4.0408; 4.0408
90; 90; 90
65.98Ptashkina, Evgeniya A.; Kabanova, Elizaveta G.; Tursina, Anna I.; Yatsenko, Alexandr V.; Kuznetsov, Victor N.
Synthesis and crystal structure of a new Cu~3~Au-type ternary phase in the Au‒In‒Pd system: distribution of atoms over crystallographic positions
Acta Crystallographica Section C, 2018, 74
2021016 CIF
HKL
Paper
Au1.77 In0.86 Pd1.37P m -3 m4.0538; 4.0538; 4.0538
90; 90; 90
66.62Ptashkina, Evgeniya A.; Kabanova, Elizaveta G.; Tursina, Anna I.; Yatsenko, Alexandr V.; Kuznetsov, Victor N.
Synthesis and crystal structure of a new Cu~3~Au-type ternary phase in the Au‒In‒Pd system: distribution of atoms over crystallographic positions
Acta Crystallographica Section C, 2018, 74
2021017 CIF
HKL
Paper
Au1.77 In0.86 Pd1.37P m -3 m4.0538; 4.0538; 4.0538
90; 90; 90
66.62Ptashkina, Evgeniya A.; Kabanova, Elizaveta G.; Tursina, Anna I.; Yatsenko, Alexandr V.; Kuznetsov, Victor N.
Synthesis and crystal structure of a new Cu~3~Au-type ternary phase in the Au‒In‒Pd system: distribution of atoms over crystallographic positions
Acta Crystallographica Section C, 2018, 74
2021018 CIF
HKL
Paper
C64 H77 N3 O14P 21 21 2113.0034; 14.0829; 31.479
90; 90; 90
5764.6Gonçalves, Karolina de Oliveira; Ribeiro, Leandro; de Oliveira, Cecilia Maria Alves; Carvalho, Jesiel Freitas; Martins, Felipe T.
New solvates of the drug naltrexone: protonation, conformation and interplay of synthons
Acta Crystallographica Section C, 2018, 74
2021019 CIF
HKL
Paper
C44 H56 N2 O9P 21 21 2112.5992; 13.1093; 26.6586
90; 90; 90
4403.11Gonçalves, Karolina de Oliveira; Ribeiro, Leandro; de Oliveira, Cecilia Maria Alves; Carvalho, Jesiel Freitas; Martins, Felipe T.
New solvates of the drug naltrexone: protonation, conformation and interplay of synthons
Acta Crystallographica Section C, 2018, 74
2021020 CIF
HKL
C17 H17 Cl O6P 21 21 2111.7625; 12.00313; 24.2755
90; 90; 90
3427.38Mahieu, Aurélien; Willart, Jean-François; Guerain, Mathieu; Derollez, Patrick; Danéde, Florence; Descamps, Marc
Structure determination of phase II of the antifungal drug griseofulvin by powder X-ray diffraction
Acta Crystallographica Section C, 2018, 74
2021021 CIF
HKL
Paper
C10 H11 Cl N4 O4P c c n19.5314; 12.7103; 9.8189
90; 90; 90
2437.5Swinton Darious, Robert; Jasmine, Nithianantham Jeeva; Karthikeyan, Ammasai; Thomas Muthiah, Packianathan; Perdih, Franc
Supramolecular architectures in cytosinium 6-chloronicotinate monohydrate and 5-bromo-6-methylisocytosinium hydrogen sulfate
Acta Crystallographica Section C, 2018, 74
2021022 CIF
HKL
Paper
C5 H8 Br N3 O5 SP 1 21/c 116.1671; 4.8786; 12.0863
90; 96.026; 90
948.01Swinton Darious, Robert; Jasmine, Nithianantham Jeeva; Karthikeyan, Ammasai; Thomas Muthiah, Packianathan; Perdih, Franc
Supramolecular architectures in cytosinium 6-chloronicotinate monohydrate and 5-bromo-6-methylisocytosinium hydrogen sulfate
Acta Crystallographica Section C, 2018, 74
2021023 CIF
HKL
Paper
C22 H24 N4P b c a11.202; 16.609; 19.85
90; 90; 90
3693.2Acosta Quintero, Lina M.; Burgos, Isidro; Palma, Alirio; Cobo, Justo; Glidewell, Christopher
A concise, efficient and versatile synthesis of amino-substituted benzo[<i>b</i>]pyrimido[5,4-<i>f</i>]azepines: synthesis and spectroscopic characterization, together with the molecular and supramolecular structures of three products and one intermediate
Acta Crystallographica Section C, 2018, 74
2021024 CIF
HKL
Paper
C22 H21 N5P 1 21/c 19.425; 11.184; 17.321
90; 101.091; 90
1791.7Acosta Quintero, Lina M.; Burgos, Isidro; Palma, Alirio; Cobo, Justo; Glidewell, Christopher
A concise, efficient and versatile synthesis of amino-substituted benzo[<i>b</i>]pyrimido[5,4-<i>f</i>]azepines: synthesis and spectroscopic characterization, together with the molecular and supramolecular structures of three products and one intermediate
Acta Crystallographica Section C, 2018, 74
2021025 CIF
HKL
Paper
C21 H19.748 N5 O0.374P 1 21/c 111.1086; 8.7806; 17.7753
90; 103.651; 90
1684.83Acosta Quintero, Lina M.; Burgos, Isidro; Palma, Alirio; Cobo, Justo; Glidewell, Christopher
A concise, efficient and versatile synthesis of amino-substituted benzo[<i>b</i>]pyrimido[5,4-<i>f</i>]azepines: synthesis and spectroscopic characterization, together with the molecular and supramolecular structures of three products and one intermediate
Acta Crystallographica Section C, 2018, 74

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