Crystallography Open Database

Information card for entry 4088378

Preview

Coordinates	4088378.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H39 Fe N2 O3 P
Calculated formula	C33 H39 Fe N2 O3 P
SMILES	[Fe]([P](C)(C)C)(C#[O])(C#[O])(C#[O])=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.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	9.396 ± 0.002 Å
b	9.9612 ± 0.0016 Å
c	16.94 ± 0.002 Å
α	85.736 ± 0.012°
β	85.929 ± 0.017°
γ	78.23 ± 0.019°
Cell volume	1545.3 ± 0.5 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	0.0649
Residual factor for significantly intense reflections	0.0398
Weighted residual factors for significantly intense reflections	0.0769
Weighted residual factors for all reflections included in the refinement	0.0848
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
237524 (current)	2019-11-24	cif/ Adding structures of 4088378 via cif-deposit CGI script.	4088378.cif