Crystallography Open Database

Information card for entry 4336086

Preview

Coordinates	4336086.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H51 B2 Ga2 I2 N8 O4
Calculated formula	C44 H44 B2 Ga2 I2 N8 O4
SMILES	[Ga]1([Ga]2(I)[O]=C3N([BH2][n]4c(n(c5c4cccc5)C)O2)c2ccccc2N3C)(I)[O]=C2N([BH2][n]3c(n(c4c3cccc4)C)O1)c1ccccc1N2C.c1ccccc1.c1ccccc1
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	16.6643 ± 0.0012 Å
b	16.3434 ± 0.0011 Å
c	18.5556 ± 0.0013 Å
α	90°
β	96.982 ± 0.001°
γ	90°
Cell volume	5016.2 ± 0.6 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
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	0.0959
Residual factor for significantly intense reflections	0.0458
Weighted residual factors for significantly intense reflections	0.0758
Weighted residual factors for all reflections included in the refinement	0.0853
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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.	4336086.cif
102056	2014-02-19	cif/ Adding structures of 4336086 via cif-deposit CGI script.	4336086.cif