Crystallography Open Database

Information card for entry 1569925

Preview

Coordinates	1569925.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H91 Cl2 Ga2 N2 O0.5 P2 Si2
Calculated formula	C64 H91 Cl2 Ga2 N2 O0.5 P2 Si2
SMILES	[Ga]1([Ga]2(Cl)[P](c3ccccc3)(c3ccccc3)C[Si](N2c2c(C(C)C)cccc2C(C)C)(C(C)C)C(C)C)(Cl)[P](c2ccccc2)(C[Si](N1c1c(C(C)C)cccc1C(C)C)(C(C)C)C(C)C)c1ccccc1.O(CC)CC
Title of publication	On the σ-complex character of bis(gallyl)/digallane transition metal species.
Authors of publication	Kalkuhl, Till L.; Qin, Lei; Zhao, Lili; Frenking, Gernot; Hadlington, Terrance J.
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	40
Pages of publication	11088 - 11095
a	23.09 ± 0.005 Å
b	27.34 ± 0.006 Å
c	22.52 ± 0.005 Å
α	90°
β	111.9 ± 0.03°
γ	90°
Cell volume	13191 ± 6 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.1432
Residual factor for significantly intense reflections	0.0523
Weighted residual factors for significantly intense reflections	0.1012
Weighted residual factors for all reflections included in the refinement	0.123
Goodness-of-fit parameter for all reflections included in the refinement	0.877
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
299663 (current)	2025-05-14	cif/1: Fixing some Z values and formulae	1569925.cif
287318	2023-11-06	cif/ Updating files of 1569923, 1569924, 1569925, 1569926, 1569927, 1569928 Original log message: Adding full bibliography for 1569923--1569928.cif.	1569925.cif
286472	2023-09-23	cif/ Adding structures of 1569923, 1569924, 1569925, 1569926, 1569927, 1569928 via cif-deposit CGI script.	1569925.cif