Crystallography Open Database

Information card for entry 7044188

Preview

Coordinates	7044188.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H59 N3 Na2 O4 P2 S Se
Calculated formula	C28 H59 N3 Na2 O4 P2 S Se
SMILES	C(C)(C)(C)N1P([S-])N(C(C)(C)C)P1(=[N]C(C)(C)C)[Se-].[Na+].O1CCCC1.O1CCCC1.[Na+].O1CCCC1.C1CCCO1
Title of publication	Isomerisation, Reactivity and Coordination Chemistry of a New Hybrid, Multi-functional Phosphazane
Authors of publication	Plajer, Alexander; Bold, Kevin; Rizzuto, Felix J.; García-Rodríguez, Raúl; Ronson, Tanya; Wright, Dominic S.
Journal of publication	Dalton Trans.
Year of publication	2017
a	14.6757 ± 0.0004 Å
b	16.6222 ± 0.0005 Å
c	16.4866 ± 0.0005 Å
α	90°
β	109.224 ± 0.001°
γ	90°
Cell volume	3797.52 ± 0.19 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0781
Residual factor for significantly intense reflections	0.0625
Weighted residual factors for significantly intense reflections	0.1606
Weighted residual factors for all reflections included in the refinement	0.1807
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
200593 (current)	2017-09-12	cif/ Adding structures of 7044188, 7044189, 7044190, 7044191 via cif-deposit CGI script.	7044188.cif