Crystallography Open Database

Information card for entry 1518286

Preview

Structure parameters

Formula	C13 H24 Cl N2 O3 P
Calculated formula	C13 H24 Cl N2 O3 P
SMILES	P(=O)(c1n(C(C)C)c(C)c([n+]1C(C)C)C)(OCCCl)[O-]
Title of publication	Synthesis and Topological Trapping of Cyclic Poly(alkylene phosphates)
Authors of publication	Stukenbroeker, Tyler S.; Solis-Ibarra, Diego; Waymouth, Robert M.
Journal of publication	Macromolecules
Year of publication	2014
Journal volume	47
Journal issue	23
Pages of publication	8224
a	8.4372 ± 0.0009 Å
b	16.6637 ± 0.0019 Å
c	11.7836 ± 0.0012 Å
α	90°
β	91.114 ± 0.004°
γ	90°
Cell volume	1656.4 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
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	0.035
Residual factor for significantly intense reflections	0.0304
Weighted residual factors for significantly intense reflections	0.0753
Weighted residual factors for all reflections included in the refinement	0.0784
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1518286.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1518286.cif
131418	2015-02-07	cif/ Updating files of 1518286 Original log message: Adding full bibliography for 1518286.cif.	1518286.cif
127732	2014-11-21	cif/ Adding structures of 1518286 via cif-deposit CGI script.	1518286.cif