Crystallography Open Database

Information card for entry 4104299

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Coordinates	4104299.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H31 Cl2 Ga N2
Calculated formula	C20 H31 Cl2 Ga N2
SMILES	[Ga](Cl)(Cl)(c1c(cc(cc1C)C)C)=C1N(C(=C(N1C(C)C)C)C)C(C)C
Title of publication	A Neutral Ga6 Octahedron: Synthesis, Structure, and Aromaticity
Authors of publication	Brandon Quillian; Pingrong Wei; Chaitanya S. Wannere; Paul v. R. Schleyer; Gregory H. Robinson
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	3168 - 3169
a	8.9728 ± 0.0006 Å
b	9.1409 ± 0.0007 Å
c	31.088 ± 0.002 Å
α	87.023 ± 0.001°
β	85.209 ± 0.001°
γ	61.503 ± 0.001°
Cell volume	2232.8 ± 0.3 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 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	0.0449
Residual factor for significantly intense reflections	0.0373
Weighted residual factors for significantly intense reflections	0.0992
Weighted residual factors for all reflections included in the refinement	0.1031
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

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