Crystallography Open Database

Information card for entry 4336083

Preview

Coordinates	4336083.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H76 B2 N8 Na2 O7
Calculated formula	C34 H62 B2 N8 Na2 O7
SMILES	[Na]1234[O](c5[n]([BH2]N6C(N(C=C6)C(C)(C)C)=[O]1)ccn5C(C)(C)C)[Na]15([O]=C6N([BH2][n]7c([O]21)n(cc7)C(C)(C)C)C=CN6C(C)(C)C)[O](CC[O]35CC[O]4C)C
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	23.626 ± 0.003 Å
b	15.8447 ± 0.0018 Å
c	17.432 ± 0.002 Å
α	90°
β	128.969 ± 0.002°
γ	90°
Cell volume	5073.6 ± 1.1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0995
Residual factor for significantly intense reflections	0.0513
Weighted residual factors for significantly intense reflections	0.0628
Weighted residual factors for all reflections included in the refinement	0.0687
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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.	4336083.cif
102053	2014-02-19	cif/ Adding structures of 4336083 via cif-deposit CGI script.	4336083.cif