Crystallography Open Database

Information card for entry 1506934

Preview

Coordinates	1506934.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H26 Cl2 O8
Calculated formula	C36 H26 Cl2 O8
SMILES	c1(cccc2cccc(c12)[C+](c1ccccc1)c1ccccc1)[C+](c1ccccc1)c1ccccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
Title of publication	1,8-bis(diphenylmethylium)naphthalenediyl dication as an organic oxidant: synthesis of benzidines via self-coupling of N,N-dialkylanilines.
Authors of publication	Saitoh, Terunobu; Yoshida, Suguru; Ichikawa, Junji
Journal of publication	Organic letters
Year of publication	2004
Journal volume	6
Journal issue	24
Pages of publication	4563 - 4565
a	16.09 ± 0.007 Å
b	10.544 ± 0.004 Å
c	17.881 ± 0.007 Å
α	90 ± 0.0015°
β	104.605 ± 0.0017°
γ	90 ± 0.0015°
Cell volume	2936 ± 2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.0593
Residual factor for significantly intense reflections	0.0527
Weighted residual factors for significantly intense reflections	0.142
Weighted residual factors for all reflections included in the refinement	0.1467
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1506934.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506934.cif
51556	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1506934 via cif-deposit CGI script.	1506934.cif