Crystallography Open Database

Information card for entry 4509643

Preview

Coordinates	4509643.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H17 N O3
Calculated formula	C17 H17 N O3
SMILES	c12c(cc(C(=O)C)c(=O)o2)cc2c3c1CCCN3CCC2
Title of publication	Directed Organization of Dye Aggregates in Hydrogen-Bonded Host Frameworks
Authors of publication	Soegiarto, Airon C.; Ward, Michael D.
Journal of publication	Crystal Growth & Design
Year of publication	2009
Journal volume	9
Journal issue	8
Pages of publication	3803
a	29.6484 ± 0.0015 Å
b	16.7796 ± 0.0008 Å
c	23.302 ± 0.0012 Å
α	90°
β	110.434 ± 0.002°
γ	90°
Cell volume	10863 ± 1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.1431
Residual factor for significantly intense reflections	0.1125
Weighted residual factors for significantly intense reflections	0.3004
Weighted residual factors for all reflections included in the refinement	0.356
Goodness-of-fit parameter for all reflections included in the refinement	1.387
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
179632 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/96.	4509643.cif
97419	2014-01-29	cif/ Adding structures of 4509643 via cif-deposit CGI script.	4509643.cif