Crystallography Open Database

Information card for entry 4088559

Preview

Coordinates	4088559.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H41 Fe O0.5 P2
Calculated formula	C40 H41 Fe O0.5 P2
SMILES	[FeH]12345([P](c6ccccc6)(c6c([P]1(c1ccccc1)c1ccccc1)cccc6)c1ccccc1)[c]1([c]4(C)[c]2([c]3([c]51C)C)C)C.O
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	11.0278 ± 0.0016 Å
b	17.514 ± 0.003 Å
c	18.39 ± 0.003 Å
α	93.256 ± 0.001°
β	103.99 ± 0.001°
γ	103.238 ± 0.001°
Cell volume	3331.2 ± 0.9 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0809
Residual factor for significantly intense reflections	0.0461
Weighted residual factors for significantly intense reflections	0.1019
Weighted residual factors for all reflections included in the refinement	0.1169
Goodness-of-fit parameter for all reflections included in the refinement	0.972
Diffraction radiation wavelength	0.71 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
251896 (current)	2020-05-08	cif/4 Fixing Z values and formulae	4088559.cif
237665	2019-11-24	cif/ Adding structures of 4088554, 4088555, 4088556, 4088557, 4088558, 4088559, 4088560, 4088561, 4088562, 4088563, 4088564, 4088565 via cif-deposit CGI script.	4088559.cif