Crystallography Open Database

Information card for entry 4001033

Preview

Coordinates	4001033.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	06203
Formula	C60 H36 B Cu F24 N4
Calculated formula	C60 H36 B Cu F24 N4
SMILES	FC(c1cc(cc(c1)C(F)(F)F)[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)(F)F.Cc1ccc2c3[n]1[Cu]1([n]4c3c(cc2)ccc4C)[n]2c(C)ccc3c2c2[n]1c(C)ccc2cc3
Title of publication	Void Space Containing Crystalline Cu(I) Phenanthroline Complexes As Molecular Oxygen Sensors
Authors of publication	Smith, Conor S.; Mann, Kent R.
Journal of publication	Chemistry of Materials
Year of publication	2009
Journal volume	21
Journal issue	21
Pages of publication	5042
a	13.5298 ± 0.001 Å
b	14.5589 ± 0.001 Å
c	16.8576 ± 0.0012 Å
α	104.85 ± 0.001°
β	106.354 ± 0.001°
γ	97.85 ± 0.001°
Cell volume	3000.8 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0875
Residual factor for significantly intense reflections	0.0543
Weighted residual factors for significantly intense reflections	0.122
Weighted residual factors for all reflections included in the refinement	0.1344
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
178377 (current)	2016-03-21	cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00.	4001033.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4001033.cif
38934	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4001032, 4001033, 4001034, 4001035, 4001036 via cif-deposit CGI script.	4001033.cif