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Information card for entry 1544186
Preview
| Coordinates | 1544186.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C48 H72.8 N3 O P2 Ti |
|---|---|
| Calculated formula | C44 H62.8 N3 P2 Ti |
| SMILES | [Ti]12([P](c3c(N1c1c(cc(cc1C)C)C)ccc(c3)C)(C(C)C)C(C)C)([P](c1c(N2c2c(cc(cc2C)C)C)ccc(c1)C)(C(C)C)C(C)C)=N |
| Title of publication | Molecular titanium nitrides: nucleophiles unleashed. |
| Authors of publication | Grant, Lauren N.; Pinter, Balazs; Kurogi, Takashi; Carroll, Maria E.; Wu, Gang; Manor, Brian C.; Carroll, Patrick J.; Mindiola, Daniel J. |
| Journal of publication | Chemical science |
| Year of publication | 2017 |
| Journal volume | 8 |
| Journal issue | 2 |
| Pages of publication | 1209 - 1224 |
| a | 15.3708 ± 0.001 Å |
| b | 12.8618 ± 0.0008 Å |
| c | 23.2563 ± 0.0015 Å |
| α | 90° |
| β | 92.737 ± 0.004° |
| γ | 90° |
| Cell volume | 4592.4 ± 0.5 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0565 |
| Residual factor for significantly intense reflections | 0.0418 |
| Weighted residual factors for significantly intense reflections | 0.0951 |
| Weighted residual factors for all reflections included in the refinement | 0.102 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288221 (current) | 2023-12-12 | cif/ Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data name replacement file from cod-tools revision 9841. This change affected only the misspelt variants of the '_exptl_crystal_colour' data name. |
1544186.cif |
| 196352 | 2017-05-06 | cif/ Updating files of 1544183, 1544184, 1544185, 1544186, 1544187, 1544188 Original log message: Adding full bibliography for 1544183--1544188.cif. |
1544186.cif |
| 191518 | 2017-02-04 | cif/ Updating files of 1544183, 1544184, 1544185, 1544186, 1544187, 1544188 Original log message: Adding full bibliography for 1544183--1544188.cif. |
1544186.cif |
| 186727 | 2016-09-23 | cif/ Adding structures of 1544183, 1544184, 1544185, 1544186, 1544187, 1544188 via cif-deposit CGI script. |
1544186.cif |
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