Crystallography Open Database

Information card for entry 4121453

Preview

Coordinates	4121453.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H34 N4
Calculated formula	C46 H34 N4
SMILES	n12c(c3c4ccc(c3)CCc3cc(c(cc3)CC4)C31N=C(N=C3c1ccccc1)c1ccccc1)c(nc2c1ccccc1)c1ccccc1
Title of publication	Enhancing the versatility and functionality of fast photochromic bridged imidazole dimers by flipping imidazole rings.
Authors of publication	Shima, Kentaro; Mutoh, Katsuya; Kobayashi, Yoichi; Abe, Jiro
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	10
Pages of publication	3796 - 3799
a	10.5501 ± 0.0007 Å
b	10.8464 ± 0.0008 Å
c	14.8158 ± 0.001 Å
α	97.7821 ± 0.0009°
β	96.6675 ± 0.0009°
γ	101.584 ± 0.0008°
Cell volume	1627.5 ± 0.2 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0448
Residual factor for significantly intense reflections	0.0389
Weighted residual factors for significantly intense reflections	0.0917
Weighted residual factors for all reflections included in the refinement	0.0965
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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
179016 (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 4/12/14.	4121453.cif
107786	2014-03-22	cif/ Adding structures of 4121453 via cif-deposit CGI script.	4121453.cif