Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4300785
Preview
Coordinates | 4300785.cif |
---|---|
Original paper (by DOI) | HTML |
External links | ChemSpider |
Formula | C21 H37 N2 P S Si3 |
---|---|
Calculated formula | C21 H37 N2 P S Si3 |
SMILES | S=P(N([Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)(c1ccccc1)c1ccccc1 |
Title of publication | Mono-, Di-, and Tricoordinated Phosphorus Attached to a N-N Unit: An Experimental and Theoretical Study |
Authors of publication | Gerd Fischer; Sebastian Herler; Peter Mayer; Axel Schulz; Alexander Villinger; Jan J. Weigand |
Journal of publication | Inorganic Chemistry |
Year of publication | 2005 |
Journal volume | 44 |
Pages of publication | 1740 - 1751 |
a | 8.8653 ± 0.0001 Å |
b | 37.648 ± 0.0004 Å |
c | 16.0046 ± 0.0002 Å |
α | 90° |
β | 93.2525 ± 0.0004° |
γ | 90° |
Cell volume | 5333.1 ± 0.11 Å3 |
Cell temperature | 200 ± 2 K |
Ambient diffraction temperature | 200 ± 2 K |
Number of distinct elements | 6 |
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 | 0.09 |
Residual factor for significantly intense reflections | 0.0476 |
Weighted residual factors for significantly intense reflections | 0.1048 |
Weighted residual factors for all reflections included in the refinement | 0.1198 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4300785.cif |
179045 | 2016-03-22 | cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/07. |
4300785.cif |
120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4300785.cif |
34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4300785.cif |
1523 | 2010-09-25 | cif/{1,4} Updating unambiguously identified Inorg. Chem. 2005 structures from the recent Web deposition. Corrdinates of the sructures are not changed, only the bibliograpy and crystallographic information has been updated. |
4300785.cif |
966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4300785.cif |
853 | 2009-11-16 | cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion. |
4300785.cif |
19 | 2008-01-26 | Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif | xargs perl -i -pe 's/\r\n/\n/' |
4300785.cif |
14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
4300785.cif |
13 | 2008-01-13 | Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory. |
4300785.cif |
1 | 2007-11-30 | Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29) |
4300785.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.