Crystallography Open Database

Information card for entry 7044191

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Structure parameters

Formula	C12 H29 N3 P2 S Se
Calculated formula	C12 H29 N3 P2 S Se
SMILES	[Se]=P1(N(C(C)(C)C)P(N1C(C)(C)C)=S)NC(C)(C)C
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	16.9527 ± 0.0004 Å
b	14.5736 ± 0.0004 Å
c	16.9848 ± 0.0004 Å
α	90°
β	114.463 ± 0.001°
γ	90°
Cell volume	3819.59 ± 0.17 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	6
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	0.0584
Residual factor for significantly intense reflections	0.0439
Weighted residual factors for significantly intense reflections	0.0953
Weighted residual factors for all reflections included in the refinement	0.1026
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301850 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/04/ Each referenced PubChem compound corresponds to the full crystal structure.	7044191.cif
200593	2017-09-12	cif/ Adding structures of 7044188, 7044189, 7044190, 7044191 via cif-deposit CGI script.	7044191.cif