Crystallography Open Database

Information card for entry 4117989

Preview

Coordinates	4117989.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C61 H45 B Cu F24 N3
Calculated formula	C61 H45 B Cu F24 N3
SMILES	[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F.c1(ccc2c3[n]1[Cu]([n]1c(ccc(c31)cc2)C(C)(C)C)C#[N]c1c(cccc1C)C)C(C)(C)C
Title of publication	Exceptionally Long-Lived Luminescence from [Cu(I)(isocyanide)2(phen)]+ Complexes in Nanoporous Crystals Enables Remarkable Oxygen Gas Sensing
Authors of publication	Conor S. Smith; Kent R. Mann
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	8786 - 8789
a	14.606 ± 0.004 Å
b	18.18 ± 0.005 Å
c	44.321 ± 0.012 Å
α	90°
β	90°
γ	90°
Cell volume	11769 ± 6 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	6
Space group number	73
Hermann-Mauguin space group symbol	I b c a
Hall space group symbol	-I 2b 2c
Residual factor for all reflections	0.1341
Residual factor for significantly intense reflections	0.0609
Weighted residual factors for significantly intense reflections	0.1449
Weighted residual factors for all reflections included in the refinement	0.1997
Goodness-of-fit parameter for all reflections included in the refinement	1.148
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
178950 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/79.	4117989.cif
75133	2013-03-08	cif/ Adding structures of 4117989 via cif-deposit CGI script.	4117989.cif