Crystallography Open Database

Information card for entry 4336085

Preview

Coordinates	4336085.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H36 B2 Cl4 I2 N8 O4 Zn2
Calculated formula	C34 H36 B2 Cl4 I2 N8 O4 Zn2
SMILES	I[Zn]12[O]([Zn]3(I)[O]1=C1N([BH2]N4C(=[O]3)N(c3c4cccc3)C)c3ccccc3N1C)=C1N([BH2]N3C(=[O]2)N(c2c3cccc2)C)c2ccccc2N1C.C(Cl)Cl.C(Cl)Cl
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	8.9863 ± 0.0011 Å
b	10.5954 ± 0.0013 Å
c	12.2767 ± 0.0014 Å
α	74.05 ± 0.002°
β	72.881 ± 0.002°
γ	68.703 ± 0.002°
Cell volume	1022.2 ± 0.2 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0694
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.0675
Weighted residual factors for all reflections included in the refinement	0.0748
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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.	4336085.cif
102055	2014-02-19	cif/ Adding structures of 4336085 via cif-deposit CGI script.	4336085.cif