Crystallography Open Database

Information card for entry 1502760

Preview

Coordinates	1502760.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H49 N3
Calculated formula	C46.7 H48.1 N3
SMILES	N(=Nc1ccncc1)c1c(cccc1c1cc(cc(c1)C#CC(C)(C)C)C#CC(C)(C)C)c1cc(cc(c1)C#CC(C)(C)C)C#CC(C)(C)C
Title of publication	Photoisomerization and thermal isomerization of shuttlecock- and bowl-equipped (phenylazo)pyridines.
Authors of publication	Suwa, Kazuya; Otsuki, Joe; Goto, Kei
Journal of publication	The journal of physical chemistry. A
Year of publication	2010
Journal volume	114
Journal issue	2
Pages of publication	884 - 890
a	11.408 ± 0.002 Å
b	25.189 ± 0.005 Å
c	28.093 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	8073 ± 3 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1313
Residual factor for significantly intense reflections	0.099
Weighted residual factors for significantly intense reflections	0.186
Weighted residual factors for all reflections included in the refinement	0.2174
Goodness-of-fit parameter for all reflections included in the refinement	1.171
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1502760.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502760.cif
36707	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502760 via cif-deposit CGI script.	1502760.cif