Crystallography Open Database

Information card for entry 1513673

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Structure parameters

Formula	C26 H44 Cl4 N4 P4
Calculated formula	C26 H44 Cl4 N4 P4
SMILES	CC1=C(C)CN2P(C1)N1CC(=C(CP1N1P(N3P2CC(=C(C3)C)C)CC(=C(C1)C)C)C)C.ClCCl.ClCCl
Title of publication	Diatomic PN – trapped in a cyclo-tetraphosphazene
Authors of publication	Hering, Christian; Schulz, Axel; Villinger, Alexander
Journal of publication	Chemical Science
Year of publication	2014
Journal volume	5
Journal issue	3
Pages of publication	1064
a	11.5705 ± 0.0005 Å
b	12.2221 ± 0.0003 Å
c	13.6923 ± 0.0003 Å
α	111.408 ± 0.001°
β	105.64 ± 0.001°
γ	97.431 ± 0.001°
Cell volume	1679.03 ± 0.09 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0687
Residual factor for significantly intense reflections	0.0427
Weighted residual factors for significantly intense reflections	0.1035
Weighted residual factors for all reflections included in the refinement	0.1184
Goodness-of-fit parameter for all reflections included in the refinement	1.014
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1513673.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.	1513673.cif
105105	2014-03-11	cif/ Adding structures of 1513673, 1513674, 1513675, 1513676, 1513677, 1513678, 1513679, 1513680, 1513681, 1513682 via cif-deposit CGI script.	1513673.cif