Crystallography Open Database

Information card for entry 4088562

Preview

Coordinates	4088562.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H66 Cl2 F6 Fe P3
Calculated formula	C37 H66 Cl2 F6 Fe P3
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.[P](F)(F)(F)(F)(F)[F-].ClCCl
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	12.5269 ± 0.0007 Å
b	15.4466 ± 0.0008 Å
c	22.0555 ± 0.0012 Å
α	90°
β	106.498°
γ	90°
Cell volume	4092 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173.15 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.038
Residual factor for significantly intense reflections	0.0315
Weighted residual factors for significantly intense reflections	0.0743
Weighted residual factors for all reflections included in the refinement	0.08
Goodness-of-fit parameter for all reflections included in the refinement	0.9971
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.	4088562.cif