Crystallography Open Database

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1009025 CIFHf0.4 O3 Pb Ti0.6P 4 m m3.999; 3.999; 4.12
90; 90; 90
65.9Muller, C; Baudour, J-L; Madigou, V; Bouree, F; Kiat, J-M; Favotto, C; Roubin, M
Temperature-dependent neutron powder diffraction evidence for splitting of the cationic sites in the ferroelectric Pb Hf0.4 Ti0.6 O3
Acta Crystallographica B (39,1983-), 1999, 55, 8-16
1009026 CIFHf0.4 O3 Pb Ti0.6P 4 m m4.012; 4.012; 4.1
90; 90; 90
66Muller, C; Baudour, J-L; Madigou, V; Bouree, F; Kiat, J-M; Favotto, C; Roubin, M
Temperature-dependent neutron powder diffraction evidence for splitting of the cationic sites in the ferroelectric Pb Hf0.4 Ti0.6 O3
Acta Crystallographica B (39,1983-), 1999, 55, 8-16
1009027 CIFHf0.4 O3 Pb Ti0.6P m -3 m4.046; 4.046; 4.046
90; 90; 90
66.2Muller, C; Baudour, J-L; Madigou, V; Bouree, F; Kiat, J-M; Favotto, C; Roubin, M
Temperature-dependent neutron powder diffraction evidence for splitting of the cationic sites in the ferroelectric Pb Hf0.4 Ti0.6 O3
Acta Crystallographica B (39,1983-), 1999, 55, 8-16
2002906 CIF
Paper
C6 H17 I3 N2 O11P 1 21 18.36; 6.33; 14.75
90; 92.86; 90
779.6A. M. Petrosyan; R. P. Sukiasyan; S. S. Terzyan; V. M. Burbelo
Interaction of lysine with iodic acid
Acta Crystallographica Section B, 1999, 55, 221-225
2002915 CIF
HKL
Paper
C13 H19 N O5P 21 21 217.235; 13.056; 14.415
90; 90; 90
1361.6Slimane Dahaoui; Christian Jelsch; Judith A. K. Howard; Claude Lecomte
Charge density study of <i>N</i>-acetyl-<small>L</small>-tyrosine ethyl ester monohydrate derived from CCD area detector data
Acta Crystallographica Section B, 1999, 55, 226-230
2002916 CIF
HKL
Paper
C13 H19 N O5P 21 21 217.3827; 13.1421; 14.515
90; 90; 90
1408.31Slimane Dahaoui; Christian Jelsch; Judith A. K. Howard; Claude Lecomte
Charge density study of <i>N</i>-acetyl-<small>L</small>-tyrosine ethyl ester monohydrate derived from CCD area detector data
Acta Crystallographica Section B, 1999, 55, 226-230
2002917 CIF
Paper
C7 H11 N5 O2P 1 21/n 17.4889; 17.273; 7.4073
90; 111.937; 90
888.8Chernyshev, Vladimir V.; Fitch, Andrew N.; Sonneveld, Eduard J.; Kurbakov, Alexander I.; Makarov, Vadim A.; Tafeenko, Victor A.
Crystal and molecular structures of 2-[1-(2-aminoethyl)-2-imidazolidinylidene]-2-nitroacetonitrile (C~7~H~11~N~5~O~2~) and 2,6-diamino-5-hydroxy-3-nitro-4<i>H</i>-pyrazolo[1,5-<i>a</i>]pyrimidin-7-one monohydrate (C~6~H~6~N~6~O~4~·H~2~O) from X-ray, synchrotron and neutron powder diffraction data
Acta Crystallographica Section B, 1999, 55, 554-562
2002918 CIF
Paper
C6 H8 N6 O5P 1 21/n 117.576; 10.9; 4.6738
90; 92.867; 90
894.3Chernyshev, Vladimir V.; Fitch, Andrew N.; Sonneveld, Eduard J.; Kurbakov, Alexander I.; Makarov, Vadim A.; Tafeenko, Victor A.
Crystal and molecular structures of 2-[1-(2-aminoethyl)-2-imidazolidinylidene]-2-nitroacetonitrile (C~7~H~11~N~5~O~2~) and 2,6-diamino-5-hydroxy-3-nitro-4<i>H</i>-pyrazolo[1,5-<i>a</i>]pyrimidin-7-one monohydrate (C~6~H~6~N~6~O~4~·H~2~O) from X-ray, synchrotron and neutron powder diffraction data
Acta Crystallographica Section B, 1999, 55, 554-562
2002925 CIF
HKL
Paper
Be F4 H8 N2P n m a7.531; 5.874; 10.399
90; 90; 90
460Srivastava, R. C.; Klooster, W. T.; Koetzle, T. F.
Neutron structures of ammonium tetrafluoroberyllate
Acta Crystallographica Section B, 1999, 55, 17-23
2002926 CIF
HKL
Paper
Be F4 H8 N2P n a 2115.017; 5.876; 10.418
90; 90; 90
919.3Srivastava, R. C.; Klooster, W. T.; Koetzle, T. F.
Neutron structures of ammonium tetrafluoroberyllate
Acta Crystallographica Section B, 1999, 55, 17-23
2002927 CIF
HKL
Paper
Be F4 H8 N2P n a 2114.997; 5.86; 10.402
90; 90; 90
914.2Srivastava, R. C.; Klooster, W. T.; Koetzle, T. F.
Neutron structures of ammonium tetrafluoroberyllate
Acta Crystallographica Section B, 1999, 55, 17-23
2002928 CIF
Paper
C12 H12P b c a7.4544; 6.0826; 20.0946
90; 90; 90
911.13Kaduk, J.A.; Golab, J.T.
Structures of 2,6-disubstituted naphthalenes
Acta Crystallographica Section B, 1999, 55, 85-94
2002929 CIF
Paper
C12 H8 O4P -13.7061; 7.4688; 8.535
86.62; 85.49; 87.99
235Kaduk, J.A.; Golab, J.T.
Structures of 2,6-disubstituted naphthalenes
Acta Crystallographica Section B, 1999, 55, 85-94
2002930 CIF
Paper
C14 H12 O4P 1 21/c 113.41931; 6.14869; 7.15257
90; 100.4; 90
580.471Kaduk, J.A.; Golab, J.T.
Structures of 2,6-disubstituted naphthalenes
Acta Crystallographica Section B, 1999, 55, 85-94
2002932 CIF
HKL
Paper
C6 H2 Cl2 N2 O2C 1 2/c 111.397; 8.871; 7.222
90; 95.12; 90
727.3Ojala, Charles R.; Ojala, William H.; Britton, Doyle; Gougoutas, J. Z.
Packing similarities of three isosteric molecules: 4,5-dichlorophthalic anhydride, 4,5-dibromophthalic anhydride and 5,6-dichlorobenzfurazan 1-oxide, including three polymorphs of 5,6-dichlorobenzfurazan 1-oxide
Acta Crystallographica Section B, 1999, 55, 530-542
2002933 CIF
HKL
Paper
C6 H2 Cl2 N2 O2C 1 2/c 111.554; 8.926; 7.31
90; 96.1; 90
749.6Ojala, Charles R.; Ojala, William H.; Britton, Doyle; Gougoutas, J. Z.
Packing similarities of three isosteric molecules: 4,5-dichlorophthalic anhydride, 4,5-dibromophthalic anhydride and 5,6-dichlorobenzfurazan 1-oxide, including three polymorphs of 5,6-dichlorobenzfurazan 1-oxide
Acta Crystallographica Section B, 1999, 55, 530-542
2002934 CIF
HKL
Paper
C6 H2 Cl2 N2 O2P 1 21/n 17.0679; 11.7502; 9.0114
90; 98.563; 90
740.05Ojala, Charles R.; Ojala, William H.; Britton, Doyle; Gougoutas, J. Z.
Packing similarities of three isosteric molecules: 4,5-dichlorophthalic anhydride, 4,5-dibromophthalic anhydride and 5,6-dichlorobenzfurazan 1-oxide, including three polymorphs of 5,6-dichlorobenzfurazan 1-oxide
Acta Crystallographica Section B, 1999, 55, 530-542
2002935 CIF
HKL
Paper
C6 H2 Cl2 N2 O2P 1 21/n 17.1739; 11.8351; 9.0639
90; 98.35; 90
761.4Ojala, Charles R.; Ojala, William H.; Britton, Doyle; Gougoutas, J. Z.
Packing similarities of three isosteric molecules: 4,5-dichlorophthalic anhydride, 4,5-dibromophthalic anhydride and 5,6-dichlorobenzfurazan 1-oxide, including three polymorphs of 5,6-dichlorobenzfurazan 1-oxide
Acta Crystallographica Section B, 1999, 55, 530-542
2002936 CIF
HKL
Paper
C6 H2 Cl2 N2 O2C 1 2/c 17.2233; 9.0549; 11.57
90; 95.315; 90
753.5Ojala, Charles R.; Ojala, William H.; Britton, Doyle; Gougoutas, J. Z.
Packing similarities of three isosteric molecules: 4,5-dichlorophthalic anhydride, 4,5-dibromophthalic anhydride and 5,6-dichlorobenzfurazan 1-oxide, including three polymorphs of 5,6-dichlorobenzfurazan 1-oxide
Acta Crystallographica Section B, 1999, 55, 530-542
2002937 CIF
HKL
Paper
C6 H2 Cl2 N2 O2C 1 2/c 17.293; 9.061; 11.618
90; 96.12; 90
763.4Ojala, Charles R.; Ojala, William H.; Britton, Doyle; Gougoutas, J. Z.
Packing similarities of three isosteric molecules: 4,5-dichlorophthalic anhydride, 4,5-dibromophthalic anhydride and 5,6-dichlorobenzfurazan 1-oxide, including three polymorphs of 5,6-dichlorobenzfurazan 1-oxide
Acta Crystallographica Section B, 1999, 55, 530-542
2002938 CIF
HKL
Paper
C8 H2 Cl2 O3C 1 2/c 111.987; 8.994; 7.423
90; 92.91; 90
799.2Ojala, Charles R.; Ojala, William H.; Britton, Doyle; Gougoutas, J. Z.
Packing similarities of three isosteric molecules: 4,5-dichlorophthalic anhydride, 4,5-dibromophthalic anhydride and 5,6-dichlorobenzfurazan 1-oxide, including three polymorphs of 5,6-dichlorobenzfurazan 1-oxide
Acta Crystallographica Section B, 1999, 55, 530-542
2002939 CIF
Paper
C8 H2 Br2 O3C -112.923; 9.209; 7.628
105.08; 99.2; 81.29
859.5Ojala, Charles R.; Ojala, William H.; Britton, Doyle; Gougoutas, J. Z.
Packing similarities of three isosteric molecules: 4,5-dichlorophthalic anhydride, 4,5-dibromophthalic anhydride and 5,6-dichlorobenzfurazan 1-oxide, including three polymorphs of 5,6-dichlorobenzfurazan 1-oxide
Acta Crystallographica Section B, 1999, 55, 530-542
2002940 CIF
Paper
C12 H7 K O3 SP b c a10.76; 7.74; 27.145
90; 90; 90
2260.7Craven, B. M.; Ballas, F. L.
Thermal vibrations in potassium 3-benzoyl-2-thiophenecarboxylate
Acta Crystallographica Section B, 1999, 55, 375-379
2002942 CIF
Paper
Na Nb O3C m c m7.85758; 7.86793; 7.8765
90; 90; 90
486.948Darlington, C. N. W.; Knight, K. S.
High-temperature phases of NaNbO~3~ and NaTaO~3~
Acta Crystallographica Section B, 1999, 55, 24-30
2002943 CIF
Paper
Na O3 TaC m c m7.83729; 7.84887; 7.85728
90; 90; 90
483.332Darlington, C. N. W.; Knight, K. S.
High-temperature phases of NaNbO~3~ and NaTaO~3~
Acta Crystallographica Section B, 1999, 55, 24-30
2002944 CIF
Paper
Na Nb O3P 4/m b m5.56896; 5.56896; 3.94408
90; 90; 90
122.319Darlington, C. N. W.; Knight, K. S.
High-temperature phases of NaNbO~3~ and NaTaO~3~
Acta Crystallographica Section B, 1999, 55, 24-30
2002945 CIF
Paper
Na O3 TaP 4/m b m5.55465; 5.55465; 3.93426
90; 90; 90
121.388Darlington, C. N. W.; Knight, K. S.
High-temperature phases of NaNbO~3~ and NaTaO~3~
Acta Crystallographica Section B, 1999, 55, 24-30
2002946 CIF
Paper
C5 H8 N2P -114.417; 12.02; 12.042
119.99; 105.991; 87.224
1727.4Infantes, L.; Foces-Foces, C.; Elguero,J.
3(5),4-Dimethyl- and 3,4,5-trimethylpyrazole at 200K. X-ray crystallography and quantum-chemical analysis
Acta Crystallographica Section B, 1999, 55, 441-447
2002947 CIF
HKL
Paper
C6 H10 N2I 1 2/a 114.1911; 8.252; 16.7382
90; 90.696; 90
1960Infantes, L.; Foces-Foces, C.; Elguero,J.
3(5),4-Dimethyl- and 3,4,5-trimethylpyrazole at 200K. X-ray crystallography and quantum-chemical analysis
Acta Crystallographica Section B, 1999, 55, 441-447
2002948 CIFO8 W2 ZrP 21 39.179989; 9.179989; 9.179989
90; 90; 90
773.6Evans, J. S. O.; David, W. I. F.; Sleight, A. W.
Structural investigation of the negative-thermal-expansion material ZrW~2~O~8~
Acta Crystallographica, Section B, 1999, 55, 333-340
2002949 CIF
Paper
Co0.2 H2 Na O5 P Zn0.8P 65 2 210.464; 10.464; 15.056
90; 90; 120
1427.7Madeleine Helliwell
Determination of the site of incorporation of cobalt in CoZnPO-CZP by multiple-wavelength anomalous-dispersion crystallography
Acta Crystallographica Section B, 1999, 55, 327-332
2002953 CIF
Paper
Co1.26 Fe2.74 La0.743 Sb12I m -39.0971; 9.0971; 9.0971
90; 90; 90
752.85Chakoumakos, Bryan C.; Sales, Brian C.; Mandrus, David; Keppens, Veerle
Disparate atomic displacements in skutterudite-type LaFe~3~CoSb~12~, a model for thermoelectric behavior
Acta Crystallographica Section B, 1999, 55, 341-347
2002954 CIF
Paper
Co1.26 Fe2.74 La0.743 Sb12I m -39.0854; 9.0854; 9.0854
90; 90; 90
749.95Chakoumakos, Bryan C.; Sales, Brian C.; Mandrus, David; Keppens, Veerle
Disparate atomic displacements in skutterudite-type LaFe~3~CoSb~12~, a model for thermoelectric behavior
Acta Crystallographica Section B, 1999, 55, 341-347
2002955 CIF
Paper
Co1.26 Fe2.74 La0.743 Sb12I m -39.0857; 9.0857; 9.0857
90; 90; 90
750.02Chakoumakos, Bryan C.; Sales, Brian C.; Mandrus, David; Keppens, Veerle
Disparate atomic displacements in skutterudite-type LaFe~3~CoSb~12~, a model for thermoelectric behavior
Acta Crystallographica Section B, 1999, 55, 341-347
2002956 CIF
Paper
Co1.26 Fe2.74 La0.743 Sb12I m -39.0813; 9.0813; 9.0813
90; 90; 90
748.93Chakoumakos, Bryan C.; Sales, Brian C.; Mandrus, David; Keppens, Veerle
Disparate atomic displacements in skutterudite-type LaFe~3~CoSb~12~, a model for thermoelectric behavior
Acta Crystallographica Section B, 1999, 55, 341-347
2002957 CIF
Paper
Co1.26 Fe2.74 La0.743 Sb12I m -39.0809; 9.0809; 9.0809
90; 90; 90
748.84Chakoumakos, Bryan C.; Sales, Brian C.; Mandrus, David; Keppens, Veerle
Disparate atomic displacements in skutterudite-type LaFe~3~CoSb~12~, a model for thermoelectric behavior
Acta Crystallographica Section B, 1999, 55, 341-347
2002958 CIF
Paper
Co1.26 Fe2.74 La0.743 Sb12I m -39.0814; 9.0814; 9.0814
90; 90; 90
748.96Chakoumakos, Bryan C.; Sales, Brian C.; Mandrus, David; Keppens, Veerle
Disparate atomic displacements in skutterudite-type LaFe~3~CoSb~12~, a model for thermoelectric behavior
Acta Crystallographica Section B, 1999, 55, 341-347
2002959 CIF
Paper
Co1.26 Fe2.74 La0.743 Sb12I m -39.0839; 9.0839; 9.0839
90; 90; 90
749.58Chakoumakos, Bryan C.; Sales, Brian C.; Mandrus, David; Keppens, Veerle
Disparate atomic displacements in skutterudite-type LaFe~3~CoSb~12~, a model for thermoelectric behavior
Acta Crystallographica Section B, 1999, 55, 341-347
2002960 CIF
Paper
Co1.26 Fe2.74 La0.743 Sb12I m -39.0771; 9.0771; 9.0771
90; 90; 90
747.9Chakoumakos, Bryan C.; Sales, Brian C.; Mandrus, David; Keppens, Veerle
Disparate atomic displacements in skutterudite-type LaFe~3~CoSb~12~, a model for thermoelectric behavior
Acta Crystallographica Section B, 1999, 55, 341-347
2002961 CIF
Paper
Co1.26 Fe2.74 La0.743 Sb12I m -39.0762; 9.0762; 9.0762
90; 90; 90
747.67Chakoumakos, Bryan C.; Sales, Brian C.; Mandrus, David; Keppens, Veerle
Disparate atomic displacements in skutterudite-type LaFe~3~CoSb~12~, a model for thermoelectric behavior
Acta Crystallographica Section B, 1999, 55, 341-347
2002962 CIF
Paper
C H8 F6 N4 SiP c c n10.4232; 17.6675; 7.5363
90; 90; 90
1387.82Ross II, Charles R.; Bauer, M.R.; Nielson, R.M; Abrahams, S.C.
Anhydrous ammonioguanidinium(2+) and dihydrated bis[aminoguanidinium(1+)] hexafluorosilicates: new co-products of preparing ferroelectric ammonioguanidinium(2+) hexafluorozirconate
Acta Crystallographica Section B, 1999, 55, 246-254
2002963 CIF
Paper
C2 H18 F6 N8 O2 SiP -16.5124; 6.6952; 8.0215
70.723; 82.745; 89.243
327.348Ross II, Charles R.; Bauer, M.R.; Nielson, R.M; Abrahams, S.C.
Anhydrous ammonioguanidinium(2+) and dihydrated bis[aminoguanidinium(1+)] hexafluorosilicates: new co-products of preparing ferroelectric ammonioguanidinium(2+) hexafluorozirconate
Acta Crystallographica Section B, 1999, 55, 246-254
2002964 CIFCs3 H3.5 O12 P0.5 S2.5C 1 2/c 119.769; 7.685; 8.858
90; 100.6; 90
1322.8Acta Crystallographica, Section B, 1999, 55, 285-296
2002965 CIFCs3 H3.5 O12 P0.5 S2.5C 1 2/c 119.769; 7.685; 8.858
90; 100.6; 90
1322.8Acta Crystallographica, Section B, 1999, 55, 285-296
2002966 CIF
Paper
C2 H2 F3 N OP 21 21 214.547; 5.947; 14.731
90; 90; 90
398.3Perpetuo, Genivaldo; Buschmann, Jürgen; Luger, Peter; Lentz, Dieter; Dreissig, D.
Low-temperature crystallization and structure determination of <i>N</i>-(trifluoromethyl)formamide, <i>N</i>-(2,2,2-trifluoroethyl)formamide and 2,2,2-trifluoroethyl isocyanide
Acta Crystallographica Section B, 1999, 55, 70-77
2002967 CIF
Paper
C3 H4 F3 N OP 1 21/n 14.807; 16.707; 6.708
90; 109.9; 90
506.55Perpetuo, Genivaldo; Buschmann, Jürgen; Luger, Peter; Lentz, Dieter; Dreissig, D.
Low-temperature crystallization and structure determination of <i>N</i>-(trifluoromethyl)formamide, <i>N</i>-(2,2,2-trifluoroethyl)formamide and 2,2,2-trifluoroethyl isocyanide
Acta Crystallographica Section B, 1999, 55, 70-77
2002968 CIF
Paper
C3 H2 F3 NP 21 21 215.668; 9.266; 8.626
90; 90; 90
453Perpetuo, Genivaldo; Buschmann, Jürgen; Luger, Peter; Lentz, Dieter; Dreissig, D.
Low-temperature crystallization and structure determination of <i>N</i>-(trifluoromethyl)formamide, <i>N</i>-(2,2,2-trifluoroethyl)formamide and 2,2,2-trifluoroethyl isocyanide
Acta Crystallographica Section B, 1999, 55, 70-77
2002971 CIF
HKL
Paper
C28 H24 N2 O8 S2P 1 21/a 18.3506; 18.0102; 9.636
90; 110.869; 90
1354.1Ferguson, George; Glidewell, Christopher; Gregson, Richard M.; Lavender, Emma S.
Crystal engineering using bisphenols: interwoven ladders, sheet and framework structures in the binary adducts of 4,4'-sulfonyldiphenol with pyrazine (2/1), 4,4'-bipyridyl (1/1), <i>trans</i>-1,2-bis(4-pyridyl)ethene (1/1), 1,2-bis(4-pyridyl)ethane (1/1) and 4,4'-trimethylenedipyridine (1/1), and in 4,4'-sulfonyldiphenol‒4,4'-trimethylenedipiperidine‒water (2/2/1)
Acta Crystallographica, Section B: Structural Science, 1999, 55, 573-590
2002972 CIF
HKL
Paper
C22 H18 N2 O4 SP 1 21/n 17.5765; 23.9154; 11.225
90; 105.921; 90
1955.9Ferguson, George; Glidewell, Christopher; Gregson, Richard M.; Lavender, Emma S.
Crystal engineering using bisphenols: interwoven ladders, sheet and framework structures in the binary adducts of 4,4'-sulfonyldiphenol with pyrazine (2/1), 4,4'-bipyridyl (1/1), <i>trans</i>-1,2-bis(4-pyridyl)ethene (1/1), 1,2-bis(4-pyridyl)ethane (1/1) and 4,4'-trimethylenedipyridine (1/1), and in 4,4'-sulfonyldiphenol‒4,4'-trimethylenedipiperidine‒water (2/2/1)
Acta Crystallographica, Section B: Structural Science, 1999, 55, 573-590
2002973 CIF
HKL
Paper
C24 H20 N2 O4 SP -17.3981; 12.7472; 13.0006
115.037; 102.398; 94.239
1065.9Ferguson, George; Glidewell, Christopher; Gregson, Richard M.; Lavender, Emma S.
Crystal engineering using bisphenols: interwoven ladders, sheet and framework structures in the binary adducts of 4,4'-sulfonyldiphenol with pyrazine (2/1), 4,4'-bipyridyl (1/1), <i>trans</i>-1,2-bis(4-pyridyl)ethene (1/1), 1,2-bis(4-pyridyl)ethane (1/1) and 4,4'-trimethylenedipyridine (1/1), and in 4,4'-sulfonyldiphenol‒4,4'-trimethylenedipiperidine‒water (2/2/1)
Acta Crystallographica, Section B: Structural Science, 1999, 55, 573-590

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