Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4343164
Preview
Coordinates | 4343164.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C38 H38 B9 I P2 |
---|---|
Calculated formula | C38 H38 B9 I P2 |
SMILES | I[B]1234[BH]567[BH]89%10[CH]%11%12[CH]%13%14[BH]58%11[BH]16%13[B]3%14([P](c1ccccc1)(c1ccccc1)c1ccccc1)[BH]14[B]279([P](c2ccccc2)(c2ccccc2)c2ccccc2)[BH]%10%121 |
Title of publication | Novel Synthetic Approach to Charge-Compensated Phosphonio-nido-Carboranes. Synthesis and Structural Characterization of Neutral Mono and Bis(Phosphonio) nido-ortho-Carboranes. |
Authors of publication | Kabytaev, Kuanysh Z.; Safronov, Alexander V.; Sevryugina, Yulia V.; Barnes, Charles L.; Jalisatgi, Satish S.; Hawthorne, M. Frederick |
Journal of publication | Inorganic chemistry |
Year of publication | 2015 |
Journal volume | 54 |
Journal issue | 8 |
Pages of publication | 4143 - 4150 |
a | 9.7556 ± 0.0004 Å |
b | 25.5594 ± 0.0009 Å |
c | 15.4202 ± 0.0006 Å |
α | 90° |
β | 95.005 ± 0.002° |
γ | 90° |
Cell volume | 3830.3 ± 0.3 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0911 |
Residual factor for significantly intense reflections | 0.0727 |
Weighted residual factors for significantly intense reflections | 0.1467 |
Weighted residual factors for all reflections included in the refinement | 0.1496 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.157 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
176428 (current) | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
4343164.cif |
137921 | 2015-06-04 | cif/ Adding structures of 4343164 via cif-deposit CGI script. |
4343164.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.