Crystallography Open Database

Information card for entry 7203287

7203286 << 7203287 >> 7203288

Preview

Coordinates	7203287.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H58 B2 Cu F8 N6 S5
Calculated formula	C62 H58 B2 Cu F8 N6 S5
SMILES	[Cu]([NH]=S(c1ccccc1)c1ccccc1)([NH]=S(c1ccccc1)c1ccccc1)([NH]=S(c1ccccc1)c1ccccc1)([NH]=S(c1ccccc1)c1ccccc1)[NH]=S(c1ccccc1)c1ccccc1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].C(#N)C
Title of publication	New observations of structural diversity in copper(ii) complexes of diphenylsulfimide
Authors of publication	Holmes, Kathryn E.; Kelly, Paul F.; Dale, Sophie H.; Elsegood, Mark R. J.
Journal of publication	CrystEngComm
Year of publication	2006
Journal volume	8
Journal issue	5
Pages of publication	391
a	11.104 ± 0.0004 Å
b	12.3528 ± 0.0005 Å
c	12.8493 ± 0.0005 Å
α	112.138 ± 0.002°
β	98.411 ± 0.002°
γ	103.464 ± 0.002°
Cell volume	1533.17 ± 0.11 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0244
Residual factor for significantly intense reflections	0.0231
Weighted residual factors for significantly intense reflections	0.0583
Weighted residual factors for all reflections included in the refinement	0.0592
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
180363 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/32.	7203287.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7203287.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7203287.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7203287.cif