Crystallography Open Database

Information card for entry 8105935

Preview

Coordinates	8105935.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H28 Br2 N2 O2
Calculated formula	C11 H28 Br2 N2 O2
SMILES	[Br-].[Br-].[N+](CCC[N+](CCO)(C)C)(CCO)(C)C
Title of publication	Crystal structure of N 1,N 3-bis(2-hydroxyethyl)-N 1, N 1,N 3,N 3-tetramethylpropane-1,3-diaminium dibromide, C11H28Br2N2O2
Authors of publication	Su, Chang-Ming; Wang, Chun-Hua; Hou, Gui-Ge
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2019
Journal volume	234
Journal issue	5
Pages of publication	1055 - 1057
a	12.0519 ± 0.0011 Å
b	12.667 ± 0.0012 Å
c	12.9161 ± 0.0012 Å
α	117.088 ± 0.003°
β	92.459 ± 0.001°
γ	108.199 ± 0.002°
Cell volume	1627.2 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.1273
Residual factor for significantly intense reflections	0.0645
Weighted residual factors for significantly intense reflections	0.1455
Weighted residual factors for all reflections included in the refinement	0.1632
Goodness-of-fit parameter for all reflections included in the refinement	0.904
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
278702 (current)	2022-10-21	cif/ Adding structures of 8105935 via cif-deposit CGI script.	8105935.cif