Crystallography Open Database

Information card for entry 4336088

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Structure parameters

Formula	C20 H38 B N4 Na O5
Calculated formula	C20 H38 B N4 Na O5
SMILES	[Na]123([O]=C4N([BH2][n]5c(O1)n(cc5)C(C)(C)C)C=CN4C(C)(C)C)[O](C)CC[O]2CC[O]3C
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	9.546 ± 0.002 Å
b	9.704 ± 0.002 Å
c	27.19 ± 0.006 Å
α	90°
β	97.744 ± 0.004°
γ	90°
Cell volume	2495.8 ± 0.9 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	6
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	0.164
Residual factor for significantly intense reflections	0.0617
Weighted residual factors for significantly intense reflections	0.1145
Weighted residual factors for all reflections included in the refinement	0.145
Goodness-of-fit parameter for all reflections included in the refinement	1.003
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
301839 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure.	4336088.cif
179463	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.	4336088.cif
102058	2014-02-19	cif/ Adding structures of 4336088 via cif-deposit CGI script.	4336088.cif