Crystallography Open Database

Information card for entry 4110245

Preview

Coordinates	4110245.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H36 N4 O9 S2
Calculated formula	C24 H26 N4 O8 S2
Title of publication	Phase-Tunable Fluorophores Based upon Benzobis(imidazolium) Salts
Authors of publication	Andrew J. Boydston; Cory S. Pecinovsky; Steven T. Chao; Christopher W. Bielawski
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	14550 - 14551
a	29.417 ± 0.0007 Å
b	9.92 ± 0.0003 Å
c	20.789 ± 0.0006 Å
α	90°
β	115.097 ± 0.0017°
γ	90°
Cell volume	5493.8 ± 0.3 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.094
Residual factor for significantly intense reflections	0.056
Weighted residual factors for significantly intense reflections	0.1428
Weighted residual factors for all reflections included in the refinement	0.1573
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178873 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/02.	4110245.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110245.cif
59221	2012-06-05	cif/4/ Setting up the svn:keywords property on the recently moved CIFs, so that the file checked out under English locales do not contain high-bit-set characters.	4110245.cif
59116	2012-06-03	smi/7 Adding SMILES for metal carbonyls. cif/4 Moving files wrongly appearing as 4/4xxyyzz.cif as 4/xx/yy/4xxyyzz.cif	4110245.cif