Crystallography Open Database

Information card for entry 1515920

Preview

Coordinates	1515920.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H26 B2 F8 N2 O
Calculated formula	C31 H26 B2 F8 N2 O
SMILES	[o+]1c(cc(cc1c1ccccc1)c1cc[n+](cc1)Cc1ccccc1)c1ccccc1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].N#CC
Title of publication	Computational and experimental evidence for the first direct spectroscopic detection of the pyrylogen neutral redox partner.
Authors of publication	El-Idreesy, Tamer T; Clennan, Edward L.
Journal of publication	Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology
Year of publication	2010
Journal volume	9
Journal issue	6
Pages of publication	796 - 800
a	30.0651 ± 0.0005 Å
b	13.6116 ± 0.0002 Å
c	15.4512 ± 0.0002 Å
α	90°
β	114.351 ± 0.001°
γ	90°
Cell volume	5760.63 ± 0.15 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0696
Residual factor for significantly intense reflections	0.0549
Weighted residual factors for significantly intense reflections	0.1488
Weighted residual factors for all reflections included in the refinement	0.1612
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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.	1515920.cif
112453	2014-05-01	cif/ Adding structures of 1515920, 1515921 via cif-deposit CGI script.	1515920.cif