Crystallography Open Database

Information card for entry 7058213

Preview

Coordinates	7058213.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C83 H59 Cl3 N10 S2
Calculated formula	C83 H59 Cl3 N10 S2
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	10.007 ± 0.004 Å
b	15.858 ± 0.006 Å
c	22.656 ± 0.007 Å
α	71.126 ± 0.018°
β	79.22 ± 0.03°
γ	87.4 ± 0.04°
Cell volume	3342 ± 2 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1787
Residual factor for significantly intense reflections	0.1244
Weighted residual factors for significantly intense reflections	0.2706
Weighted residual factors for all reflections included in the refinement	0.314
Goodness-of-fit parameter for all reflections included in the refinement	1.097
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.	7058213.cif
213849	2019-02-26	cif/ Adding structures of 7058206, 7058207, 7058208, 7058209, 7058210, 7058211, 7058212, 7058213 via cif-deposit CGI script.	7058213.cif