Crystallography Open Database

Information card for entry 4336084

Preview

Coordinates	4336084.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H60 B2 N8 Na2 O10
Calculated formula	C44 H60 B2 N8 Na2 O10
SMILES	[Na]1234([O]=C5N([BH2][n]6c(n(c7c6cccc7)C)[O]1[Na]16([O]=C7N([BH2][n]8c([O]21)n(c1c8cccc1)C)c1ccccc1N7C)[O](CCOC)CC[O]6C)c1ccccc1N5C)[O](C)CC[O]3CC[O]4C
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	11.2105 ± 0.0011 Å
b	11.7527 ± 0.0011 Å
c	19.0172 ± 0.0018 Å
α	76.215 ± 0.001°
β	79.235 ± 0.001°
γ	82.738 ± 0.001°
Cell volume	2381.8 ± 0.4 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1233
Residual factor for significantly intense reflections	0.0599
Weighted residual factors for significantly intense reflections	0.1377
Weighted residual factors for all reflections included in the refinement	0.1658
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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.	4336084.cif
102054	2014-02-19	cif/ Adding structures of 4336084 via cif-deposit CGI script.	4336084.cif