Crystallography Open Database

Information card for entry 1550283

Preview

Coordinates	1550283.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H28 B F20 Fe N O3 P2
Calculated formula	C38 H28 B F20 Fe N O3 P2
SMILES	[FeH]1([P](CN(C[P]1(CC)CC)C)(CC)CC)(C#[O])(C#[O])C#[O].Fc1c(c(F)c(F)c(F)c1F)[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
Title of publication	Anion control of tautomeric equilibria: Fe‒H vs. N‒H influenced by NH⋯F hydrogen bonding
Authors of publication	Chambers, Geoffrey M.; Johnson, Samantha I.; Raugei, Simone; Bullock, R. Morris
Journal of publication	Chemical Science
Year of publication	2019
a	10.343 ± 0.002 Å
b	23.935 ± 0.008 Å
c	16.484 ± 0.003 Å
α	90°
β	96.014 ± 0.006°
γ	90°
Cell volume	4058.3 ± 1.7 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273.15 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0665
Residual factor for significantly intense reflections	0.0386
Weighted residual factors for significantly intense reflections	0.0754
Weighted residual factors for all reflections included in the refinement	0.0835
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
212165 (current)	2018-11-24	cif/ Adding structures of 1550283 via cif-deposit CGI script.	1550283.cif