Crystallography Open Database

Information card for entry 4082068

4082067 << 4082068 >> 4082069

Preview

Coordinates	4082068.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H16 F6 N2 O6 S2 Se2
Calculated formula	C24 H16 F6 N2 O6 S2 Se2
SMILES	S(=O)(=O)([O-])C(F)(F)F.c12cccc3c(ccc(N([Se]1)C)c23)c1c2cccc3[Se]N(c(cc1)c23)C.S(=O)(=O)([O-])C(F)(F)F
Title of publication	Synthesis of Selenenium Ions: Isolation of Highly Conjugated, pH-Sensitive 4,4′-Bis(methylimino)-1,1′-binaphthylene-5-diselenenium(II) Triflate
Authors of publication	Rakesh, Prakul; Singh, Harkesh B.; Butcher, Ray J.
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	24
Pages of publication	7275
a	21.6378 ± 0.0019 Å
b	15.2112 ± 0.0008 Å
c	7.9432 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	2614.4 ± 0.3 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	7
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.135
Residual factor for significantly intense reflections	0.0849
Weighted residual factors for significantly intense reflections	0.1566
Weighted residual factors for all reflections included in the refinement	0.1778
Goodness-of-fit parameter for all reflections included in the refinement	1.112
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
178709 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/20.	4082068.cif
92150	2014-01-12	cif/ Adding structures of 4082066, 4082067, 4082068, 4082069 via cif-deposit CGI script.	4082068.cif