Crystallography Open Database

Information card for entry 7058206

Preview

Coordinates	7058206.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H30 N4 S
Calculated formula	C42 H30 N4 S
Title of publication	Mechanochromic fluorescence based on a combination of acceptor and bulky donor moieties: tuning emission color and regulating emission change direction
Authors of publication	Ishi-i, Tsutomu; Tanaka, Honoka; Youfu, Ryusuke; Aizawa, Naoya; Yasuda, Takuma; Kato, Shin-ichiro; Matsumoto, Taisuke
Journal of publication	New Journal of Chemistry
Year of publication	2019
Journal volume	43
Journal issue	13
Pages of publication	4998
a	10.244 ± 0.003 Å
b	7.692 ± 0.002 Å
c	40.899 ± 0.013 Å
α	90°
β	91.171 ± 0.005°
γ	90°
Cell volume	3222 ± 1.6 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 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	0.0993
Residual factor for significantly intense reflections	0.086
Weighted residual factors for significantly intense reflections	0.1486
Weighted residual factors for all reflections included in the refinement	0.1539
Goodness-of-fit parameter for all reflections included in the refinement	1.322
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
224872 (current)	2019-11-08	cif/ Updating files of 7058206, 7058207, 7058208, 7058209, 7058210, 7058211, 7058212, 7058213 Original log message: Adding full bibliography for 7058206--7058213.cif.	7058206.cif
213849	2019-02-26	cif/ Adding structures of 7058206, 7058207, 7058208, 7058209, 7058210, 7058211, 7058212, 7058213 via cif-deposit CGI script.	7058206.cif