Crystallography Open Database

Information card for entry 4132229

Preview

Coordinates	4132229.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C80 H125 As3 Ga2 N4
Calculated formula	C68 H97 As3 Ga2 N4
SMILES	[As]1([As]2[As]1[Ga]12N(C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)[Ga]1([N](=C(C=C(N1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)C1(C(=C(C(=C1C)C)C)C)C
Title of publication	Synthesis of a Gallaarsene {HC[C(Me)N-2,6- i-Pr<sub>2</sub>-C<sub>6</sub>H<sub>3</sub>]<sub>2</sub>}GaAsCp* Containing a Ga═As Double Bond.
Authors of publication	Helling, Christoph; Wölper, Christoph; Schulz, Stephan
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	15
Pages of publication	5053 - 5056
a	12.5436 ± 0.0006 Å
b	12.6964 ± 0.0006 Å
c	23.2297 ± 0.0011 Å
α	101.867 ± 0.002°
β	90.763 ± 0.002°
γ	100.14 ± 0.002°
Cell volume	3559.2 ± 0.3 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	0.0418
Residual factor for significantly intense reflections	0.0318
Weighted residual factors for significantly intense reflections	0.0812
Weighted residual factors for all reflections included in the refinement	0.0859
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
242231 (current)	2019-11-26	cif/ Adding structures of 4132229, 4132230 via cif-deposit CGI script.	4132229.cif