Crystallography Open Database

Information card for entry 1515775

Preview

Coordinates	1515775.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H84 B2 Ga I N12 S6
Calculated formula	C56 H84 B2 Ga I N12 S6
SMILES	I[Ga]12([S]=C3N(C=CN3C(C)(C)C)[BH](N3C(=[S]1)N(C=C3)C(C)(C)C)N1C(=S)N(C=C1)C(C)(C)C)[S]=C1N(C=CN1C(C)(C)C)[BH](N1C(=[S]2)N(C=C1)C(C)(C)C)N1C(=S)N(C=C1)C(C)(C)C.c1(ccccc1)C.c1(ccccc1)C
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	28.73 ± 0.005 Å
b	11.539 ± 0.002 Å
c	19.666 ± 0.003 Å
α	90°
β	102.55 ± 0.003°
γ	90°
Cell volume	6363.8 ± 1.8 Å³
Cell temperature	125 ± 2 K
Ambient diffraction temperature	125 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.081
Residual factor for significantly intense reflections	0.0473
Weighted residual factors for significantly intense reflections	0.1059
Weighted residual factors for all reflections included in the refinement	0.1222
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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.	1515775.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.	1515775.cif