Crystallography meets DFT Quantum modelling
DOI: 10.14469/hpc/15030 Metadata
Created: 2025-03-12 15:07
Last modified: 2025-03-15 13:52
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Co-author: Andrew White
Description
Crystallographic refinement using non-spherical atoms.
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/177 | Computation data for Henry Rzepa's blog |
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/15031 | Newly refined data for 3,3',4,4'-tetrahydro-1H,1'H-2,2'-spirobi[quinoline] AB1607 |
| 10.14469/hpc/15037 | Newly refined data for 1,4,10,11,12,13-hexahydro-[1,3]diazepinodiquinoline AB1701 |
| 10.14469/hpc/15038 | Newly refined data for 1,3,10,12-tetrabromo-5,5a,6,7,7a,8,13,14-octahydrocyclopentadiquinoline, AB1709 V2 |
| 10.14469/hpc/15042 | Newly refined data for 6,6'-dibromo-3,3',4,4'-tetrahydro-1H,1'H-2,2'-spirobi[quinoline] AB1609, V2 |
| 10.14469/hpc/15041 | Newly refined data for Newly refined data for 6,6',8,8'-tetrabromo-3,3',4,4'-tetrahydro-1H,1'H-2,2'-spirobi[quinoline], AB1608b, V2 |
| 10.14469/hpc/15040 | Newly refined data for 6,6',8,8'-tetrabromo-3,3',4,4'-tetrahydro-1H,1'H-2,2'-spirobi[quinoline] AB1608B |
| 10.14469/hpc/15033 | Newly refined data for 1,3,11,13-tetrabromo-5a,6,7,8,8a,9,14,15-octahydro-5H-quinolinoacridine, AB1710 |
| 10.14469/hpc/15039 | Newly refined data for 6,6',8,8'-tetraphenyl-3,3',4,4'-tetrahydro-1H,1'H-2,2'-spirobi[quinoline] AB1622 |
| 10.14469/hpc/15043 | Newly refined data for 1,3,10,12-tetrabromo-5,5a,6,7,7a,8,13,14-octahydrocyclopentadiquinoline, AB1709 |
| 10.14469/hpc/15044 | Newly refined data for 1,3,11,13-tetrabromo-5a,6,7,8,8a,9,14,15-octahydro-5H-quinolinoacridine, AB1710 V2 |
| 10.14469/hpc/15032 | Newly refined data for 6,6'-dibromo-3,3',4,4'-tetrahydro-1H,1'H-2,2'-spirobi[quinoline] AB1609 |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.1021/acsomega.7b00482 | Article: Synthesis and Reactions of Benzannulated Spiroaminals: Tetrahydrospirobiquinolines |
| References | 10.1039/d0sc05526c | Accurate crystal structures and chemical properties from NoSpherA2 |
| References | 10.1107/S0021889808042726 | OLEX2: a complete structure solution, refinement and analysis program |
| References | 10.1107/S2053229614024218 | Crystal structure refinement with SHELXL |
| References | 10.14469/hpc/2297 | Crystal Data for Synthesis and Reactions of 3,3',4,4'-Tetrahydro-1H,1'H-2,2'-spirobi[quinoline] Derivatives |