Crystallography Open Database

Information card for entry 4120704

4120703 << 4120704 >> 4120705

Preview

Coordinates	4120704.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H31 N3 O3
Calculated formula	C41 H27 N3 O2
SMILES	O=C(NCc1c2ccc3cccc4ccc(cc1)c2c34)c1nc(ccc1)C(=O)NCc1c2ccc3cccc4ccc(cc1)c2c34
Title of publication	Self-association and nitroaromatic-induced deaggregation of pyrene substituted pyridine amides.
Authors of publication	Kim, Sung Kuk; Lim, Jong Min; Pradhan, Tuhin; Jung, Hyo Sung; Lynch, Vincent M.; Kim, Jong Seung; Kim, Dongho; Sessler, Jonathan L.
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	1
Pages of publication	495 - 505
a	27.8949 ± 0.001 Å
b	27.8949 ± 0.001 Å
c	16.4272 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	12782.4 ± 0.8 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	4
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.1475
Residual factor for significantly intense reflections	0.0745
Weighted residual factors for significantly intense reflections	0.1451
Weighted residual factors for all reflections included in the refinement	0.153
Goodness-of-fit parameter for all reflections included in the refinement	1.711
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178984 (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 4/12/07.	4120704.cif
106682	2014-03-15	cif/ Adding structures of 4120704 via cif-deposit CGI script.	4120704.cif