Crystallography Open Database

Information card for entry 4122903

Preview

Coordinates	4122903.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H18 O2
Calculated formula	C32 H18 O2
SMILES	O=C1C2c3cccc(c3C(c3c(cccc23)C#Cc2ccccc2)C1=O)C#Cc1ccccc1
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	10.4626 ± 0.0005 Å
b	12.8543 ± 0.0006 Å
c	18.3722 ± 0.001 Å
α	101.602 ± 0.001°
β	95.897 ± 0.001°
γ	106.666 ± 0.001°
Cell volume	2284.6 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0604
Residual factor for significantly intense reflections	0.0467
Weighted residual factors for significantly intense reflections	0.117
Weighted residual factors for all reflections included in the refinement	0.1273
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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.	4122903.cif
126725	2014-11-10	cif/ Adding structures of 4122903 via cif-deposit CGI script.	4122903.cif