Crystallography Open Database

Information card for entry 1511800

Preview

Coordinates	1511800.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H7 O P S3
Calculated formula	C12 H7 O P S3
SMILES	c1cc2c(c3c(ccs3)P2(=O)c2cccs2)s1
Title of publication	Molecular Engineering of the Physical Properties of Highly Luminescent π-Conjugated Phospholes
Authors of publication	Ren, Yi; Biegger, Felix; Baumgartner, Thomas
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2013
Journal volume	117
Journal issue	9
Pages of publication	4748
a	10.076 ± 0.0004 Å
b	8.291 ± 0.0004 Å
c	14.934 ± 0.0004 Å
α	90°
β	99.516 ± 0.002°
γ	90°
Cell volume	1230.42 ± 0.08 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0501
Residual factor for significantly intense reflections	0.0419
Weighted residual factors for significantly intense reflections	0.129
Weighted residual factors for all reflections included in the refinement	0.1535
Goodness-of-fit parameter for all reflections included in the refinement	1.292
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
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.	1511800.cif
85721	2013-05-07	cif/ Adding structures of 1511800 via cif-deposit CGI script.	1511800.cif