Crystallography Open Database

Information card for entry 7104007

Preview

Coordinates	7104007.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H35 Cu F3 N2 O4 S
Calculated formula	C31 H35 Cu F3 N2 O4 S
SMILES	[Cu]12(Oc3c(c4[n]2c2c(ccc5ccc([n]1c25)C(C)(C)C)cc4)cc(cc3C(C)(C)C)C(C)(C)C)OS(=O)(=O)C(F)(F)F
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2003
a	14.5486 ± 0.0002 Å
b	14.5834 ± 0.0004 Å
c	28.1825 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	5979.4 ± 0.2 Å³
Cell temperature	156 ± 2 K
Ambient diffraction temperature	156 ± 2 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0589
Residual factor for significantly intense reflections	0.0304
Weighted residual factors for significantly intense reflections	0.06
Weighted residual factors for all reflections included in the refinement	0.0639
Goodness-of-fit parameter for all reflections included in the refinement	0.875
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
180143 (current)	2016-03-26	cif/7/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/10/40.	7104007.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7104007.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7104007.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	7104007.cif
823	2009-09-25	cif/ Depositing information from the Chem-Comm-2003_01-17 and J-Org-Chem-2007_13-20 publications.	7104007.cif