Crystallography Open Database

Information card for entry 4123608

Preview

Coordinates	4123608.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H46 N2 O7
Calculated formula	C46 H41 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	7.901 ± 0.004 Å
b	20.348 ± 0.009 Å
c	27.634 ± 0.013 Å
α	90°
β	97.632 ± 0.006°
γ	90°
Cell volume	4403 ± 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	0.0818
Residual factor for significantly intense reflections	0.0676
Weighted residual factors for significantly intense reflections	0.1932
Weighted residual factors for all reflections included in the refinement	0.2062
Goodness-of-fit parameter for all reflections included in the refinement	1.103
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.	4123608.cif
136534	2015-05-15	cif/ Adding structures of 4123608 via cif-deposit CGI script.	4123608.cif