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Information card for entry 3000619
Preview
| Coordinates | 3000619.cif |
|---|---|
| Structure factors | 3000619.hkl |
| Original paper (by DOI) | HTML |
| Formula | C30 H36 B N O4 |
|---|---|
| Calculated formula | C22 H18 B O4 |
| Title of publication | Crystalline 3D covalent organic frameworks with nbo topology |
| Authors of publication | Soshi Hirota; Haruki Sugiyama; Nao Hirata; Sachiko Nakano; Junichi Usuba; Yuh Hijikata; Ryotaro Matsuda; Takanori Nakane; Akihiro Kawamoto; Genji Kurisu; Yasutomo Segawa |
| Journal of publication | Science Advances |
| Year of publication | 2026 |
| Pages of publication | aeg6230 |
| a | 25.2887 ± 0.0003 Å |
| b | 25.2887 ± 0.0003 Å |
| c | 25.2887 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 16172.6 ± 0.3 Å3 |
| Cell temperature | 79 K |
| Ambient diffraction temperature | 79 K |
| Number of distinct elements | 5 |
| Space group number | 229 |
| Hermann-Mauguin space group symbol | I m -3 m |
| Hall space group symbol | -I 4 2 3 |
| Residual factor for all reflections | 0.125 |
| Residual factor for significantly intense reflections | 0.1215 |
| Weighted residual factors for significantly intense reflections | 0.3356 |
| Weighted residual factors for all reflections included in the refinement | 0.3386 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.3807 |
| Diffraction radiation probe | electron |
| Diffraction radiation wavelength | 0.02508 Å |
| Diffraction radiation type | electron |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 306697 (current) | 2026-07-10 | cif/ hkl/ Updating files of 3000619 Original log message: Releasing structure 3000619 into public domain as published material. |
3000619.cif 3000619.hkl |
| 306685 | 2026-06-30 | cif/ hkl/ Updating files of 3000619 Original log message: Extending hold period by 1 months (from 2026-07-04 to 2026-08-04) |
3000619.cif |
| 306177 | 2026-06-03 | cif/ hkl/ Updating files of 3000619 Original log message: Extending hold period by 1 months (from 2026-06-04 to 2026-07-04) |
3000619.cif |
| 302258 | 2025-09-25 | cif/ hkl/ Adding structures of 3000619 via cif-deposit CGI script. |
3000619.cif |
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public domain and licensed under the
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Users of the data should acknowledge the original authors of the
structural data.