Crystallography Open Database

Information card for entry 7012942

Preview

Coordinates	7012942.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H60 Br2 Ga4 N12 S5
Calculated formula	C42 H60 Br2 Ga4 N12 S5
SMILES	S1[Ga](S[Ga]2(S[Ga]1([n]1ccc(cc1)N(C)C)S[Ga](S2)([n]1ccc(cc1)N(C)C)[n]1ccc(cc1)N(C)C)[n]1ccc(cc1)N(C)C)([n]1ccc(cc1)N(C)C)[n]1ccc(cc1)N(C)C.[Br-].[Br-]
Title of publication	Preparation and structure of soluble complexes of the ternary compounds GaSBr and GaSeBr
Authors of publication	Nogai, Stefan D.; Schmidbaur, Hubert
Journal of publication	Dalton Transactions
Year of publication	2003
Journal issue	12
Pages of publication	2488
a	18.8111 ± 0.0001 Å
b	18.8111 ± 0.0001 Å
c	38.354 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	13571.8 ± 0.17 Å³
Cell temperature	143 ± 2 K
Ambient diffraction temperature	143 ± 2 K
Number of distinct elements	6
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.0532
Residual factor for significantly intense reflections	0.0503
Weighted residual factors for significantly intense reflections	0.1447
Weighted residual factors for all reflections included in the refinement	0.148
Goodness-of-fit parameter for all reflections included in the refinement	1.091
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
213973 (current)	2019-03-05	cod/ Removed potentially copyrighted or irrelevant data items from 1289 entries.	7012942.cif
179833	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/29.	7012942.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7012942.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7012942.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7012942.cif