Crystallography Open Database

Information card for entry 7226793

Preview

Coordinates	7226793.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H57 B Fe N2 P2
Calculated formula	C68 H57 B Fe N2 P2
SMILES	[Fe]12345([cH]6[cH]4[cH]3[cH]2[cH]16)([N]#N=C1c2ccccc2c2c1cccc2)[P](CC[P]5(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Preparation of diazoalkane complexes of iron(ii)
Authors of publication	Albertin, Gabriele; Antoniutti, Stefano; Bortoluzzi, Marco; Botter, Alessandra; Castro, Jesús; Sibilla, Francesca
Journal of publication	RSC Adv.
Year of publication	2016
Journal volume	6
Journal issue	100
Pages of publication	97650
a	12.8422 ± 0.0012 Å
b	13.4375 ± 0.0012 Å
c	17.1011 ± 0.0017 Å
α	84.713 ± 0.003°
β	87.183 ± 0.003°
γ	64.505 ± 0.002°
Cell volume	2652.2 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1264
Residual factor for significantly intense reflections	0.0771
Weighted residual factors for significantly intense reflections	0.1202
Weighted residual factors for all reflections included in the refinement	0.1347
Goodness-of-fit parameter for all reflections included in the refinement	1.102
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
187314 (current)	2016-10-13	cif/ Adding structures of 7226793 via cif-deposit CGI script.	7226793.cif