Crystallography Open Database

Information card for entry 4088374

Preview

Coordinates	4088374.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H33 Cl3 Fe Ga N2 O3 P
Calculated formula	C27 H33 Cl3 Fe Ga N2 O3 P
SMILES	Cl[Ga](Cl)([Fe](C#[O])(C#[O])(C#[O])([P](C)(C)C)=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(C)cc(C)cc1C)Cl
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	11.196 ± 0.003 Å
b	22.85 ± 0.004 Å
c	13.571 ± 0.002 Å
α	90°
β	102.173 ± 0.01°
γ	90°
Cell volume	3393.8 ± 1.2 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0383
Residual factor for significantly intense reflections	0.0303
Weighted residual factors for significantly intense reflections	0.0716
Weighted residual factors for all reflections included in the refinement	0.0741
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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
237518 (current)	2019-11-24	cif/ Adding structures of 4088374 via cif-deposit CGI script.	4088374.cif