Crystallography Open Database

Information card for entry 7227367

Preview

Coordinates	7227367.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	dodecyltrimethylphosphonium bromide
Formula	C15 H34 Br P
Calculated formula	C15 H34 Br P
SMILES	[Br-].[P+](CCCCCCCCCCCC)(C)(C)C
Title of publication	Crystalline structure and thermotropic behavior of alkyltrimethylphosphonium amphiphiles.
Authors of publication	Gamarra, Ana; Urpí, Lourdes; Martínez de Ilarduya, Antxon; Muñoz-Guerra, Sebastián
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2017
Journal volume	19
Journal issue	6
Pages of publication	4370 - 4382
a	18.2906 ± 0.001 Å
b	7.9655 ± 0.0004 Å
c	12.6721 ± 0.0007 Å
α	90°
β	93.119 ± 0.002°
γ	90°
Cell volume	1843.51 ± 0.17 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.048
Residual factor for significantly intense reflections	0.0298
Weighted residual factors for significantly intense reflections	0.072
Weighted residual factors for all reflections included in the refinement	0.0814
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
193910 (current)	2017-03-05	cif/ Updating files of 7227367 Original log message: Adding full bibliography for 7227367.cif.	7227367.cif
189958	2017-01-06	cif/ Adding structures of 7227367 via cif-deposit CGI script.	7227367.cif