Crystallography Open Database

Information card for entry 1503487

Preview

Coordinates	1503487.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H66 S2 Si2
Calculated formula	C54 H66 S2 Si2
SMILES	s1c2ccccc2c2cc3c(c4cc5c6ccccc6sc5cc4c(c3cc12)C#C[Si](CCCC)(CCCC)CCCC)C#C[Si](CCCC)(CCCC)CCCC
Title of publication	Synthesis and properties of isomerically pure anthrabisbenzothiophenes.
Authors of publication	Lehnherr, Dan; Hallani, Rawad; McDonald, Robert; Anthony, John E.; Tykwinski, Rik R.
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	1
Pages of publication	62 - 65
a	8.9292 ± 0.0004 Å
b	15.2194 ± 0.0006 Å
c	18.4144 ± 0.0008 Å
α	83.0261 ± 0.0005°
β	76.3552 ± 0.0005°
γ	88.7465 ± 0.0005°
Cell volume	2413.78 ± 0.18 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0602
Residual factor for significantly intense reflections	0.0451
Weighted residual factors for significantly intense reflections	0.1255
Weighted residual factors for all reflections included in the refinement	0.1395
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
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.	1503487.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503487.cif
37864	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 1503485, 1503486, 1503487 via cif-deposit CGI script.	1503487.cif