Crystallography Open Database

Information card for entry 1504681

Preview

Coordinates	1504681.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	dihexyl-9,10-anthracenedicarboxamide
Formula	C28 H36 N2 O2
Calculated formula	C28 H36 N2 O2
SMILES	O=C(NCCCCCC)c1c2c(cccc2)c(c2c1cccc2)C(=O)NCCCCCC
Title of publication	Unexpected photooxidation of H-bonded tetracene.
Authors of publication	Liang, Zhixiong; Zhao, Wei; Wang, Shenglong; Tang, Qin; Lam, Sheung-Chuen; Miao, Qian
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	10
Pages of publication	2007 - 2010
a	15.411 ± 0.002 Å
b	9.2623 ± 0.0012 Å
c	9.2302 ± 0.0013 Å
α	90°
β	99.927 ± 0.003°
γ	90°
Cell volume	1297.8 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.1177
Residual factor for significantly intense reflections	0.0693
Weighted residual factors for significantly intense reflections	0.1783
Weighted residual factors for all reflections included in the refinement	0.2225
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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.	1504681.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504681.cif
42282	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504681 via cif-deposit CGI script.	1504681.cif