Crystallography Open Database

Information card for entry 4331805

Preview

Coordinates	4331805.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H16 Br3 Ga N2 O2
Calculated formula	C11 H16 Br3 Ga N2 O2
SMILES	C1(N2C(=C3N1C(CO3)(C)C)OCC2(C)C)=[Ga](Br)(Br)Br
Title of publication	Molecular versus Ionic Structures in Adducts of GaX3 with Monodentate Carbon-Based Ligands
Authors of publication	Ahmad El-Hellani; Julien Monot; Régis Guillot; Christophe Bour; Vincent Gandon
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	506 - 514
a	9.4112 ± 0.0004 Å
b	11.2663 ± 0.0004 Å
c	15.299 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1622.14 ± 0.11 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0371
Residual factor for significantly intense reflections	0.0251
Weighted residual factors for significantly intense reflections	0.0366
Weighted residual factors for all reflections included in the refinement	0.0381
Goodness-of-fit parameter for all reflections included in the refinement	0.964
Diffraction radiation probe	x-ray
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
179421 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/18.	4331805.cif
97910	2014-01-29	cif/ Adding structures of 4331805 via cif-deposit CGI script.	4331805.cif