Crystallography Open Database

Information card for entry 4088556

Preview

Coordinates	4088556.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 B F4 Fe N P2
Calculated formula	C37 B F4 Fe N P2
SMILES	[Fe]12345([P](C[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([N]#CC)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.[B](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	17.24 ± 0.002 Å
b	17.913 ± 0.002 Å
c	24.442 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	7548.2 ± 1.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173.15 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P c a b
Hall space group symbol	-P 2bc 2ac
Residual factor for all reflections	0.0755
Residual factor for significantly intense reflections	0.0639
Weighted residual factors for significantly intense reflections	0.1701
Weighted residual factors for all reflections included in the refinement	0.1749
Goodness-of-fit parameter for all reflections included in the refinement	1.6066
Diffraction radiation wavelength	0.71 Å
Diffraction radiation type	synchrotron
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.	4088556.cif