Crystallography Open Database

Information card for entry 1515780

Preview

Coordinates	1515780.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H46 B Cl5 Ga2 N6 S3
Calculated formula	C33 H46 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.c1ccccc1.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	11.9637 ± 0.0012 Å
b	13.0055 ± 0.0013 Å
c	16.595 ± 0.003 Å
α	99.187 ± 0.002°
β	102.166 ± 0.002°
γ	113.54 ± 0.001°
Cell volume	2226.7 ± 0.5 Å³
Cell temperature	125 ± 2 K
Ambient diffraction temperature	125 ± 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	0.072
Residual factor for significantly intense reflections	0.0389
Weighted residual factors for significantly intense reflections	0.0717
Weighted residual factors for all reflections included in the refinement	0.0807
Goodness-of-fit parameter for all reflections included in the refinement	1.003
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1515780.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.	1515780.cif