Crystallography Open Database

Information card for entry 4315320

Preview

Coordinates	4315320.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H32 Cl2 N7 P3
Calculated formula	C14 H32 Cl2 N7 P3
SMILES	ClP1(Cl)=NP2(=NP3(=N1)N(CC)CCCN3CC)N(CC)CCCN2CC
Title of publication	Aqueous Chemistry of Chlorocyclophosphazenes: Phosphates {PO2}, Phosphamides {P(O)NHR}, and the first Phosphites {PHO} and Pyrophosphates {(PO)2O} of These Heterocycles
Authors of publication	Joanne Ledger; Ramamoorthy Boomishankar; Alexander Steiner
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	3896 - 3904
a	21.9641 ± 0.001 Å
b	10.9333 ± 0.0005 Å
c	19.9347 ± 0.0009 Å
α	90°
β	115.793 ± 0.0007°
γ	90°
Cell volume	4310.2 ± 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0294
Residual factor for significantly intense reflections	0.0264
Weighted residual factors for significantly intense reflections	0.0759
Weighted residual factors for all reflections included in the refinement	0.0773
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
179233 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/53.	4315320.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4315320.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4315320.cif
8474	2011-02-07	../uploads/cif-deposit/cod/cif Adding structures of 4315320 via cif-deposit CGI script.	4315320.cif