Crystallography Open Database

Information card for entry 1513678

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Structure parameters

Formula	C14 H25 Cl2 F3 N O4 P S
Calculated formula	C14 H25 Cl2 F3 N O4 P S
SMILES	P1(=O)CC(=C(C[NH2+]CC(=C(C1)C)C)C)C.S(=O)(=O)([O-])C(F)(F)F.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	17.333 ± 0.0014 Å
b	8.3372 ± 0.0006 Å
c	14.4037 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	2081.5 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	8
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0945
Residual factor for significantly intense reflections	0.053
Weighted residual factors for significantly intense reflections	0.1155
Weighted residual factors for all reflections included in the refinement	0.13
Goodness-of-fit parameter for all reflections included in the refinement	0.97
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.	1513678.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.	1513678.cif
105105	2014-03-11	cif/ Adding structures of 1513673, 1513674, 1513675, 1513676, 1513677, 1513678, 1513679, 1513680, 1513681, 1513682 via cif-deposit CGI script.	1513678.cif