Crystallography Open Database

Information card for entry 4336087

Preview

Coordinates	4336087.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H16 B Ga I2 N4 O2
Calculated formula	C16 H16 B Ga I2 N4 O2
SMILES	[Ga]1(I)(I)[O]=C2N([BH2]N3C(N(c4c3cccc4)C)=[O]1)c1ccccc1N2C
Title of publication	Synthesis and Structural Characterization of Bis(2-oxoimidazolyl)hydroborato Complexes: A New Class of Bidentate Oxygen-Donor Ligands
Authors of publication	Ahmed Al-Harbi; Yi Rong; Gerard Parkin
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	10226 - 10228
a	20.5059 ± 0.0018 Å
b	15.379 ± 0.0014 Å
c	24.714 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	7793.8 ± 1.2 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1268
Residual factor for significantly intense reflections	0.0682
Weighted residual factors for significantly intense reflections	0.1618
Weighted residual factors for all reflections included in the refinement	0.1912
Goodness-of-fit parameter for all reflections included in the refinement	1.23
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
179463 (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 4/33/60.	4336087.cif
102057	2014-02-19	cif/ Adding structures of 4336087 via cif-deposit CGI script.	4336087.cif