Crystallography Open Database

Information card for entry 1515779

Preview

Coordinates	1515779.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H36 B Cl11 Ga2 N6 S3
Calculated formula	C21 H34 B Cl5 Ga2 N6 S3
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)Cl.[Ga](Cl)(Cl)(Cl)[Cl-]
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	11.0927 ± 0.0005 Å
b	14.4146 ± 0.0007 Å
c	16.1852 ± 0.0008 Å
α	98.23 ± 0.001°
β	107.155 ± 0.001°
γ	112.117 ± 0.001°
Cell volume	2194.38 ± 0.18 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0509
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for significantly intense reflections	0.1282
Weighted residual factors for all reflections included in the refinement	0.1342
Goodness-of-fit parameter for all reflections included in the refinement	1.102
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.	1515779.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.	1515779.cif