Crystallography Open Database

Information card for entry 4308218

Preview

Coordinates	4308218.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H33 Fe N3 Na O9 S
Calculated formula	C25 H33 Fe N3 Na O9 S
SMILES	[Fe]1(Sc2ccccc2N1C(=O)c1ccccc1)(N=O)N=O.[Na]12345[O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6
Title of publication	Dinitrosyl Iron Complexes (DNICs) Containing S/N/O Ligation: Transformation of Roussin's Red Ester into the Neutral {Fe(NO)2}10DNICs
Authors of publication	Ming-Li Tsai; Chung-Hung Hsieh; Wen-Feng Liaw
Journal of publication	Inorganic Chemistry
Year of publication	2007
Journal volume	46
Pages of publication	5110 - 5117
a	15.6698 ± 0.0007 Å
b	10.7097 ± 0.0005 Å
c	17.2643 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	2897.3 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0555
Residual factor for significantly intense reflections	0.0491
Weighted residual factors for significantly intense reflections	0.1186
Weighted residual factors for all reflections included in the refinement	0.1227
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Version history is temporarily not available due to server issues.