Crystallography Open Database

Information card for entry 1507823

Preview

Coordinates	1507823.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H34 S9
Calculated formula	C36 H34 S9
SMILES	s1c(cc2c1sc1sc3sc4sc5sc6sc7sc8sc(cc8c7c6c5c4c3c21)CCCCCCCC)CCCCCCCC
Title of publication	Band gap of carbon-sulfur [N]helicenes.
Authors of publication	Miyasaka, Makoto; Pink, Maren; Olankitwanit, Arnon; Rajca, Suchada; Rajca, Andrzej
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	12
Pages of publication	3076 - 3079
a	11.315 Å
b	18.86 Å
c	20.017 Å
α	118.11°
β	94.13°
γ	90°
Cell volume	3755.2 Å³
Cell temperature	95 ± 2 K
Ambient diffraction temperature	95 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1463
Residual factor for significantly intense reflections	0.1158
Weighted residual factors for significantly intense reflections	0.3485
Weighted residual factors for all reflections included in the refinement	0.3843
Goodness-of-fit parameter for all reflections included in the refinement	1.075
Diffraction radiation wavelength	0.43321 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1507823.cif
176729	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.	1507823.cif
113527	2014-05-12	cif/ Updating files of 1507823 Original log message: Adding full bibliography for 1507823.cif.	1507823.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507823.cif
62311	2012-07-07	cif/ Adding structures of 1507823 via cif-deposit CGI script.	1507823.cif