Crystallography Open Database

Information card for entry 7055176

Preview

Coordinates	7055176.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3-(2,7-di(9H-carbazol-9-yl)-9-methyl-9H-fluoren-9-yl)propyl 8-methyl-2,2-diphenyl-2H-benzo[h]chromene-5-carboxylate
Formula	C68 H50 N2 O3
Calculated formula	C68 H50 N2 O3
SMILES	O(C(=O)c1cc2cc(ccc2c2OC(C=Cc12)(c1ccccc1)c1ccccc1)C)CCCC1(c2cc(n3c4ccccc4c4c3cccc4)ccc2c2ccc(n3c4ccccc4c4ccccc34)cc12)C
Title of publication	Chromenes involving a two-photon absorbing moiety: photochromism via intramolecular resonance energy transfer
Authors of publication	Bekere, Laura; Lokshin, Vladimir; Sigalov, Mark; Gvishi, Raz; Zhao, Peng; Hagan, David J.; Van Stryland, Eric W.; Khodorkovsky, Vladimir
Journal of publication	New J. Chem.
Year of publication	2016
Journal volume	40
Journal issue	2
Pages of publication	1143
a	13.2538 ± 0.0006 Å
b	21.2051 ± 0.0004 Å
c	25.4117 ± 0.0013 Å
α	90°
β	134.348 ± 0.009°
γ	90°
Cell volume	5107.2 ± 0.9 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	0.1141
Residual factor for significantly intense reflections	0.0961
Weighted residual factors for significantly intense reflections	0.2824
Weighted residual factors for all reflections included in the refinement	0.3022
Goodness-of-fit parameter for all reflections included in the refinement	1.115
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
177890 (current)	2016-03-05	cif/ Updating files of 7055175, 7055176 Original log message: Adding full bibliography for 7055175--7055176.cif.	7055176.cif
170387	2015-11-18	cif/ Adding structures of 7055175, 7055176 via cif-deposit CGI script.	7055176.cif