Crystallography Open Database

Information card for entry 4315322

Preview

Coordinates	4315322.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H58 N7 O6 P3
Calculated formula	C24 H58 N7 O6 P3
SMILES	P1(=O)([O-])NP(=NP(=[NH+]1)(NC1CCCCC1)NC1CCCCC1)(NC1CCCCC1)NC1CCCCC1.O.O.O.O
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	11.251 ± 0.002 Å
b	19.868 ± 0.004 Å
c	29.263 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	6541 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0682
Residual factor for significantly intense reflections	0.0465
Weighted residual factors for significantly intense reflections	0.0766
Weighted residual factors for all reflections included in the refinement	0.0816
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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.	4315322.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4315322.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4315322.cif
8476	2011-02-07	../uploads/cif-deposit/cod/cif Adding structures of 4315322 via cif-deposit CGI script.	4315322.cif