Crystallography Open Database

Information card for entry 7048567

Preview

Coordinates	7048567.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H44 B Fe N2 Na O10
Calculated formula	C20 H44 B Fe N2 Na O10
SMILES	[BH2]1[H][Fe](N=O)(N=O)[H]1.C1CCC[O]1[Na]12345([O]6CCCC6)[O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6
Title of publication	Transformation of the hydride-containing dinitrosyl iron complex [(NO)<sub>2</sub>Fe(η<sup>2</sup>-BH<sub>4</sub>)]<sup>-</sup> into [(NO)<sub>2</sub>Fe(η<sup>3</sup>-HCS<sub>2</sub>)]<sup>-</sup>via reaction with CS<sub>2</sub>.
Authors of publication	Huang, Huang-Chia; Ching, Wei-Min; Tseng, Yu-Ting; Chen, Chien-Hong; Lu, Tsai-Te
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2019
Journal volume	48
Journal issue	18
Pages of publication	5897 - 5902
a	9.3348 ± 0.0007 Å
b	17.2988 ± 0.0012 Å
c	18.2151 ± 0.0013 Å
α	91.687 ± 0.002°
β	99.237 ± 0.002°
γ	91.912 ± 0.003°
Cell volume	2899.8 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1174
Residual factor for significantly intense reflections	0.1094
Weighted residual factors for significantly intense reflections	0.2181
Weighted residual factors for all reflections included in the refinement	0.2214
Goodness-of-fit parameter for all reflections included in the refinement	1.189
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
224411 (current)	2019-11-08	cif/ Updating files of 7048567, 7048568 Original log message: Adding full bibliography for 7048567--7048568.cif.	7048567.cif
212967	2019-01-11	cif/ Adding structures of 7048567, 7048568 via cif-deposit CGI script.	7048567.cif