Crystallography Open Database

Information card for entry 4123613

Preview

Coordinates	4123613.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H44 N2 O7
Calculated formula	C46 H38 N2 O7
Title of publication	Reversible near-infrared/blue mechanofluorochromism of aminobenzopyranoxanthene.
Authors of publication	Tanioka, Masaru; Kamino, Shinichiro; Muranaka, Atsuya; Ooyama, Yousuke; Ota, Hiromi; Shirasaki, Yoshinao; Horigome, Jun; Ueda, Masashi; Uchiyama, Masanobu; Sawada, Daisuke; Enomoto, Shuichi
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	20
Pages of publication	6436 - 6439
a	14.623 ± 0.003 Å
b	14.418 ± 0.003 Å
c	19.212 ± 0.004 Å
α	90°
β	110.272 ± 0.003°
γ	90°
Cell volume	3799.7 ± 1.4 Å³
Cell temperature	110 K
Ambient diffraction temperature	110 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0628
Residual factor for significantly intense reflections	0.0525
Weighted residual factors for significantly intense reflections	0.1358
Weighted residual factors for all reflections included in the refinement	0.1449
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
138216 (current)	2015-06-05	cif/ Updating files of 4123606, 4123607, 4123608, 4123609, 4123610, 4123611, 4123612, 4123613, 4123614 Original log message: Adding full bibliography for 4123606--4123614.cif.	4123613.cif
136539	2015-05-15	cif/ Adding structures of 4123613 via cif-deposit CGI script.	4123613.cif