Crystallography Open Database

Information card for entry 4088558

Preview

Coordinates	4088558.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H40 Fe P2
Calculated formula	C36 H40 Fe P2
SMILES	[FeH]12345([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C
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	8.3811 ± 0.0013 Å
b	18.519 ± 0.003 Å
c	19.615 ± 0.003 Å
α	90.927 ± 0.002°
β	90.233 ± 0.002°
γ	93.149 ± 0.002°
Cell volume	3039.4 ± 0.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173.15 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1017
Residual factor for significantly intense reflections	0.0938
Weighted residual factors for significantly intense reflections	0.2203
Weighted residual factors for all reflections included in the refinement	0.2242
Goodness-of-fit parameter for all reflections included in the refinement	1.134
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
252052 (current)	2020-05-14	cif/4 Fixing Z values and formulae	4088558.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.	4088558.cif