Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7051017
Preview
Coordinates | 7051017.cif |
---|---|
Original paper (by DOI) | HTML |
External links | ChemSpider |
Chemical name | 6-ammonium-n-hexanoic acid tetraphenylborate monohydrate |
---|---|
Formula | C30 H36 B N O3 |
Calculated formula | C30 H36 B N O3 |
SMILES | OC(=O)CCCCC[NH3+].O.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1 |
Title of publication | Making very short O‒H···Ph hydrogen bonds: the example of tetraphenylborate salts |
Authors of publication | Steiner, Thomas; Schreurs, Antoine M. M.; Lutz, Martin; Kroon, Jan |
Journal of publication | New Journal of Chemistry |
Year of publication | 2001 |
Journal volume | 25 |
Journal issue | 1 |
Pages of publication | 174 |
a | 33.832 ± 0.016 Å |
b | 10.11 ± 0.02 Å |
c | 17.45 ± 0.04 Å |
α | 90° |
β | 117.75 ± 0.005° |
γ | 90° |
Cell volume | 5282 ± 16 Å3 |
Cell temperature | 125 ± 2 K |
Ambient diffraction temperature | 125 ± 2 K |
Number of distinct elements | 5 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.0812 |
Residual factor for significantly intense reflections | 0.0553 |
Weighted residual factors for significantly intense reflections | 0.125 |
Weighted residual factors for all reflections included in the refinement | 0.1408 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.104 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
202017 (current) | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7051017.cif |
180064 | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/10. |
7051017.cif |
120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7051017.cif |
35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7051017.cif |
3898 | 2010-12-09 | cif/ Adding the files from the 2004-2000-RSC/ processing directory identified for redeposition. Last page numbers were restored manually from the command line. |
7051017.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. |
7051017.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. |
7051017.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/' |
7051017.cif |
14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
7051017.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. |
7051017.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) |
7051017.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.