Crystallography Open Database

Information card for entry 1515777

Preview

Coordinates	1515777.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H40 B Cl3 Ga2 N6 S4
Calculated formula	C27 H40 B Cl3 Ga2 N6 S4
SMILES	[Ga]12([S]=c3n([BH](n4c(=[S]1)n(cc4)C(C)(C)C)n1c(=[S]2)n(cc1)C(C)(C)C)ccn3C(C)(C)C)S[Ga](Cl)(Cl)Cl.c1ccccc1
Title of publication	Tris(2-mercapto-1-tert-butylimidazolyl)hydroborato gallium derivatives: synthesis of di- and trigallium compounds in a sulfur-rich coordination environment
Authors of publication	Yurkerwich, Kevin; Buccella, Daniela; Melnick, Jonathan G.; Parkin, Gerard
Journal of publication	Chemical Science
Year of publication	2010
Journal volume	1
Journal issue	2
Pages of publication	210
a	15.8552 ± 0.0007 Å
b	12.7781 ± 0.0005 Å
c	18.4005 ± 0.0008 Å
α	90°
β	100.18 ± 0.001°
γ	90°
Cell volume	3669.2 ± 0.3 Å³
Cell temperature	125 ± 2 K
Ambient diffraction temperature	125 ± 2 K
Number of distinct elements	7
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	0.0706
Residual factor for significantly intense reflections	0.0393
Weighted residual factors for significantly intense reflections	0.0845
Weighted residual factors for all reflections included in the refinement	0.0958
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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
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.	1515777.cif
112250	2014-04-30	cif/ Adding structures of 1515770, 1515771, 1515772, 1515773, 1515774, 1515775, 1515776, 1515777, 1515778, 1515779, 1515780, 1515781, 1515782, 1515783 via cif-deposit CGI script.	1515777.cif