Crystallography Open Database

Information card for entry 4122904

Preview

Coordinates	4122904.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H10 O2
Calculated formula	C16 H10 O2
SMILES	O=C1C2c3ccccc3C(c3ccccc23)C1=O
Title of publication	Autocatalytic fluorescence photoactivation.
Authors of publication	Thapaliya, Ek Raj; Swaminathan, Subramani; Captain, Burjor; Raymo, Françisco M
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	39
Pages of publication	13798 - 13804
a	8.6876 ± 0.0004 Å
b	14.2494 ± 0.0007 Å
c	9.2839 ± 0.0005 Å
α	90°
β	97.417 ± 0.001°
γ	90°
Cell volume	1139.67 ± 0.1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
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	0.045
Residual factor for significantly intense reflections	0.0386
Weighted residual factors for significantly intense reflections	0.0917
Weighted residual factors for all reflections included in the refinement	0.0975
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
179031 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/29.	4122904.cif
126726	2014-11-10	cif/ Adding structures of 4122904 via cif-deposit CGI script.	4122904.cif