Crystallography Open Database

Information card for entry 4300151

Preview

Coordinates	4300151.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	F6 N3 P3
Calculated formula	F6 N3 P3
SMILES	FP1(F)=NP(F)(F)=NP(F)(F)=N1
Title of publication	A Novel Synthesis of Hexakis(trifluoromethyl)cyclotriphosphazene. Single-Crystal X-ray Structures of N3P3(CF3)6 and N3P3F6
Authors of publication	Rajendra Prasad Singh; Ashwani Vij; Robert L. Kirchmeier; Jean'ne M. Shreeve
Journal of publication	Inorganic Chemistry
Year of publication	2000
Journal volume	39
Pages of publication	375 - 377
a	6.9057 ± 0.0002 Å
b	12.1727 ± 0.0001 Å
c	8.6512 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	727.23 ± 0.03 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	3
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0462
Residual factor for significantly intense reflections	0.03
Weighted residual factors for significantly intense reflections	0.0718
Weighted residual factors for all reflections included in the refinement	0.077
Goodness-of-fit parameter for all reflections included in the refinement	1.098
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301836 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/30/ Each referenced PubChem compound corresponds to the full crystal structure.	4300151.cif
134573	2015-04-01	cod/ (robertas@burundukas) The 'cif_fix_values' script was applied on the CIF files, which had notes in the COD database's table 'validations' generated by the 'cif_validate' validator about misspelling of the enumerable values of the data item '_symmetry_cell_setting'. There was used the option '--fix-only-misspelled'. And there were used 'cif_filter' later in the pipe. Read the log for more details. There were 595 distinct CIF files which had messages from validator. The 'cif_fix_values' script generated 417 messages about corrected misspelled values of enumerators to the log file. Some messages were generated by 'cif_filter' and some changes by the 'cif_filter' were done without messaging to the log file. The 'cif_fix_value' script corrected the enumerators of all data items presented in the file for the replacement of the misspelled values.	4300151.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4300151.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4300151.cif
19557	2011-05-18	cif/4 More CIFs and SQL data updated from Inorg. Chem. 2000 downloaded files	4300151.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4300151.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.	4300151.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/'	4300151.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	4300151.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.	4300151.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)	4300151.cif