Crystallography Open Database

Information card for entry 2103116

Preview

Coordinates	2103116.cif
Original IUCr paper	HTML
External links	ChemSpider; PubChem

Structure parameters

Formula	C5 H12 Cl4 N5 P3
Calculated formula	C5 H12 Cl4 N5 P3
SMILES	CN1CCCN(C)P21=NP(=NP(=N2)(Cl)Cl)(Cl)Cl
Title of publication	Structural investigations of phosphorus–nitrogen compounds. 4. Steric and electronic effects in dibenzylamino derivatives of hexachlorocyclotriphosphazatriene and 4,4,6,6-tetrachloro-2,2-diphenylcyclotriphosphazatriene
Authors of publication	Beşli, Serap; Coles, Simon J.; Davies, David B.; Hursthouse, Michael B.; Kılıç, Adem; Mayer, Thomas A.; Shaw, Robert A.; Uslu, Aylin
Journal of publication	Acta Crystallographica, Section B: Structural Science
Year of publication	2002
Journal volume	58
Journal issue	3
Pages of publication	545 - 552
a	7.8379 ± 0.0002 Å
b	13.4076 ± 0.0003 Å
c	14.0752 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1479.13 ± 0.07 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0305
Residual factor for significantly intense reflections	0.0272
Weighted residual factors for significantly intense reflections	0.063
Weighted residual factors for all reflections included in the refinement	0.0647
Goodness-of-fit parameter for all reflections included in the refinement	0.908
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
301802 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure.	2103116.cif
203217	2017-11-15	cif/2/10/ Updating bibliography in entries 2103096, 2103097, 2103098, 2103099, 2103100, 2103101, 2103102, 2103105, 2103106, 2103107, 2103108, 2103109, 2103110, 2103111, 2103112, 2103113, 2103114, 2103115, 2103116, 2103117, 2103118, 2103119, 2103123, 2103124, 2103133, 2103134, 2103135, 2103136, 2103139.	2103116.cif
201972	2017-10-13	cif/ Marking COD entries in range 2/10 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	2103116.cif
176768	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10.	2103116.cif
132410	2015-02-25	cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ \| perl -ne 'print $1."\n" if /\b(\d{7})\s$/' \ \| codid2file \ \| xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s? ( \n ; \s? \n ; \| '\'' \s '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse'	2103116.cif
130149	2015-01-27	cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command.	2103116.cif
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2103116.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2103116.cif
5310	2011-01-02	cif/ Running cif_fix_enum with the core CIF dictionary on COD ranges 2, 8 and 9. Range 9 remained unchanged, and in ranges 2 and 8 there were 17309 modified files, most changes were fixes enumerator case.	2103116.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.	2103116.cif
363	2008-04-19	Adding CIF files from the bm0049 crude file with corrected title.	2103116.cif
361	2008-04-19	Adding files from the Acta-Cryst-B-2002-03/ deposition.	2103116.cif