Crystallography Open Database

Information card for entry 1502452

Preview

Coordinates	1502452.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H6 F4 N2 O
Calculated formula	C18 H6 F4 N2 O
SMILES	Fc1c2nc3n(c2c(F)c(F)c1F)c(=O)c1cccc2cccc3c12
Title of publication	Green synthesis of polycyclic benzimidazole derivatives and organic semiconductors.
Authors of publication	Mamada, Masashi; Pérez-Bolívar, César; Anzenbacher, Jr, Pavel
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	18
Pages of publication	4882 - 4885
a	4.8422 ± 0.0015 Å
b	12.266 ± 0.003 Å
c	22.2 ± 0.005 Å
α	90°
β	91.512 ± 0.007°
γ	90°
Cell volume	1318.1 ± 0.6 Å³
Cell temperature	233 ± 2 K
Ambient diffraction temperature	233 ± 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	0.0695
Residual factor for significantly intense reflections	0.0462
Weighted residual factors for significantly intense reflections	0.0982
Weighted residual factors for all reflections included in the refinement	0.1082
Goodness-of-fit parameter for all reflections included in the refinement	1.079
Diffraction radiation wavelength	0.71075 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.	1502452.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502452.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1502452.cif
35750	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1502452 via cif-deposit CGI script.	1502452.cif