Crystallography Open Database

Information card for entry 1518778

Preview

Coordinates	1518778.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H39 Ga
Calculated formula	C32 H39 Ga
SMILES	[Ga]1(c2ccccc2C=Cc2c1cccc2)c1c(cc(C(C)(C)C)cc1C(C)(C)C)C(C)(C)C
Title of publication	Synthesis of Air- and Moisture-Stable Dibenzogallepins: Control of Planarity of Seven-Membered Rings in Solid States by Coordination to Gallium Atoms
Authors of publication	Matsumoto, Takuya; Takamine, Hirofumi; Tanaka, Kazuo; Chujo, Yoshiki
Journal of publication	Organic Letters
Year of publication	2015
Pages of publication	150304071945009
a	9.1296 ± 0.0006 Å
b	10.8681 ± 0.0007 Å
c	13.8864 ± 0.001 Å
α	107.26 ± 0.008°
β	90.512 ± 0.006°
γ	92.334 ± 0.007°
Cell volume	1314.37 ± 0.16 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0699
Residual factor for significantly intense reflections	0.0546
Weighted residual factors for significantly intense reflections	0.1385
Weighted residual factors for all reflections included in the refinement	0.194
Goodness-of-fit parameter for all reflections included in the refinement	1.122
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1518778.cif
133054	2015-03-05	cif/ Adding structures of 1518778 via cif-deposit CGI script.	1518778.cif