Crystallography Open Database

Information card for entry 1508831

Preview

Structure parameters

Formula	C14 H9 N O3
Calculated formula	C14 H9 N O3
SMILES	C(=O)(c1ccc(cc1)c1nc2c(cccc2)o1)O
Title of publication	Photophysical and Electrochemical Investigations of the Fluorescent Probe, 4,4'-Bis(2-benzoxazolyl)stilbene.
Authors of publication	Fourati, M. Amine; Skene, W. G.; Bazuin, C Géraldine; Prud'homme, Robert E.
Journal of publication	The journal of physical chemistry. A
Year of publication	2013
Journal volume	117
Journal issue	5
Pages of publication	836 - 844
a	4.7147 ± 0.0005 Å
b	9.9033 ± 0.001 Å
c	17.3871 ± 0.0019 Å
α	101.436 ± 0.006°
β	95.574 ± 0.007°
γ	97.222 ± 0.007°
Cell volume	783.15 ± 0.15 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.1019
Residual factor for significantly intense reflections	0.0835
Weighted residual factors for significantly intense reflections	0.2256
Weighted residual factors for all reflections included in the refinement	0.2384
Goodness-of-fit parameter for all reflections included in the refinement	0.982
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	1508831.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.	1508831.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1508831.cif
73986	2013-02-21	cif/ Adding structures of 1508831 via cif-deposit CGI script.	1508831.cif