Crystallography Open Database

Information card for entry 4088555

Preview

Coordinates	4088555.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H42 F6 Fe N P3
Calculated formula	C42 H42 F6 Fe N P3
SMILES	[Fe]12345([P](c6c([P]1(c1ccccc1)c1ccccc1)cccc6)(c1ccccc1)c1ccccc1)([N]#CC)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Hydride Transfer from Iron(II) Hydride Compounds to NAD(P)+ Analogues
Authors of publication	Zhang, Fanjun; Jia, Jiong; Dong, Shuli; Wang, Wenguang; Tung, Chen-Ho
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	8
Pages of publication	1151
a	14.982 ± 0.006 Å
b	15.1 ± 0.006 Å
c	17.37 ± 0.008 Å
α	90°
β	101.826 ± 0.004°
γ	90°
Cell volume	3846 ± 3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0815
Residual factor for significantly intense reflections	0.0527
Weighted residual factors for significantly intense reflections	0.1243
Weighted residual factors for all reflections included in the refinement	0.1433
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
237665 (current)	2019-11-24	cif/ Adding structures of 4088554, 4088555, 4088556, 4088557, 4088558, 4088559, 4088560, 4088561, 4088562, 4088563, 4088564, 4088565 via cif-deposit CGI script.	4088555.cif