Crystallography Open Database

Information card for entry 4088375

Preview

Coordinates	4088375.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H45 Cl3 Fe Ga N2 O3 P
Calculated formula	C39 H45 Cl3 Fe Ga N2 O3 P
SMILES	[Ga]([Fe]([P](C)(C)C)(C#[O])(C#[O])(C#[O])=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)(Cl)(Cl)Cl.c1ccccc1.c1ccccc1
Title of publication	Steric Control between Neutral Metal-Only Lewis Pairs and Metal-Stabilized Gallenium and Gallinium Cations
Authors of publication	Braunschweig, Holger; Dewhurst, Rian D.; Schneider, Christoph
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	7
Pages of publication	1002
a	9.826 ± 0.002 Å
b	17.838 ± 0.008 Å
c	22.715 ± 0.008 Å
α	90°
β	101.19 ± 0.02°
γ	90°
Cell volume	3906 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
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	0.0724
Residual factor for significantly intense reflections	0.0518
Weighted residual factors for significantly intense reflections	0.1328
Weighted residual factors for all reflections included in the refinement	0.1416
Goodness-of-fit parameter for all reflections included in the refinement	1.108
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
237519 (current)	2019-11-24	cif/ Adding structures of 4088375 via cif-deposit CGI script.	4088375.cif