Crystallography Open Database

Information card for entry 4119392

4119391 << 4119392 >> 4119393

Preview

Coordinates	4119392.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H39 N5 O4
Calculated formula	C48 H39 N5 O4
SMILES	N#CC.N1=C(C(=NC21c1c(cccc1)c1c(C32N=C(C(=N3)c2ccc(OC)cc2)c2ccc(OC)cc2)cccc1)c1ccc(OC)cc1)c1ccc(OC)cc1
Title of publication	Unusual Negative Photochromism via a Short-Lived Imidazolyl Radical of 1,1'-Binaphthyl-Bridged Imidazole Dimer
Authors of publication	Sayaka Hatano; Takeru Horino; Atsuhiro Tokita; Toyoji Oshima; Jiro Abe
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	3164 - 3172
a	10.4714 ± 0.0018 Å
b	11.641 ± 0.002 Å
c	17.271 ± 0.003 Å
α	97.528 ± 0.002°
β	90.858 ± 0.002°
γ	111.83 ± 0.002°
Cell volume	1932.8 ± 0.6 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0387
Residual factor for significantly intense reflections	0.0339
Weighted residual factors for significantly intense reflections	0.0802
Weighted residual factors for all reflections included in the refinement	0.0839
Goodness-of-fit parameter for all reflections included in the refinement	1.008
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
178964 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/93.	4119392.cif
103543	2014-03-05	cif/ Adding structures of 4119392 via cif-deposit CGI script.	4119392.cif