Crystallography Open Database

Information card for entry 4330934

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Structure parameters

Formula	C82 H72 B F24 Ga N4
Calculated formula	C82 H72 B F24 Ga N4
SMILES	c1(c(cccc1C(C)C)C(C)C)[N]1[Ga]2([N](=Cc3cccc[n]23)c2c(cccc2C(C)C)C(C)C)[n]2c(C=1)cccc2.FC(F)(F)c1cc([B-](c2cc(cc(c2)C(F)(F)F)C(F)(F)F)(c2cc(cc(c2)C(F)(F)F)C(F)(F)F)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)cc(c1)C(F)(F)F.c1(ccccc1)C.c1(ccccc1)C
Title of publication	(IP)2GaIII Complexes Facilitate Net Two-Electron Redox Transformations (IP = α-Iminopyridine)
Authors of publication	Chelsea D. Cates; Thomas W. Myers; Louise A. Berben
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	11891 - 11897
a	13.5676 ± 0.0008 Å
b	17.0986 ± 0.001 Å
c	19.0882 ± 0.0014 Å
α	90°
β	119.289 ± 0.005°
γ	90°
Cell volume	3862.1 ± 0.5 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	6
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for all reflections	0.0862
Residual factor for significantly intense reflections	0.0477
Weighted residual factors for significantly intense reflections	0.0925
Weighted residual factors for all reflections included in the refinement	0.1004
Goodness-of-fit parameter for all reflections included in the refinement	1.339
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301839 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure.	4330934.cif
179412	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/09.	4330934.cif
80394	2013-04-07	cif/ Adding structures of 4330934 via cif-deposit CGI script.	4330934.cif