Crystallography Open Database

Information card for entry 4088371

Preview

Coordinates	4088371.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55 H92 Fe2 O5 P4
Calculated formula	C55 H92 Fe2 O5 P4
SMILES	[Fe]123([P](C[P]([Fe]2(C1=O)([P](C[P]3(C1CCCCC1)C1CCCCC1)(C1CCCCC1)C1CCCCC1)(C#[O])C#[O])(C1CCCCC1)C1CCCCC1)(C1CCCCC1)C1CCCCC1)(C#[O])C#[O]
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	10.9 ± 0.004 Å
b	12.12 ± 0.004 Å
c	21.564 ± 0.007 Å
α	82.724 ± 0.014°
β	76.397 ± 0.012°
γ	85.928 ± 0.016°
Cell volume	2744.1 ± 1.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0553
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for significantly intense reflections	0.0825
Weighted residual factors for all reflections included in the refinement	0.0896
Goodness-of-fit parameter for all reflections included in the refinement	1.007
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
237512 (current)	2019-11-24	cif/ Adding structures of 4088371 via cif-deposit CGI script.	4088371.cif