Crystallography Open Database

Information card for entry 7125718

Preview

Coordinates	7125718.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H42 B F2 N3 O2 S
Calculated formula	C45 H42 B F2 N3 O2 S
Title of publication	An exceptionally long-lived triplet state of red light-absorbing compact phenothiazine-styrylBodipy electron donor/acceptor dyads: a better alternative to the heavy atom-effect?
Authors of publication	Hou, Yuqi; Liu, Qingyun; Zhao, Jianzhang
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	11
Pages of publication	1721 - 1724
a	8.3719 ± 0.0008 Å
b	11.6265 ± 0.0012 Å
c	21.171 ± 0.002 Å
α	91.635 ± 0.008°
β	97.842 ± 0.007°
γ	102.352 ± 0.007°
Cell volume	1990.6 ± 0.3 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273.15 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1914
Residual factor for significantly intense reflections	0.074
Weighted residual factors for significantly intense reflections	0.1771
Weighted residual factors for all reflections included in the refinement	0.2426
Goodness-of-fit parameter for all reflections included in the refinement	0.957
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
248851 (current)	2020-03-05	cif/ Updating files of 7125717, 7125718 Original log message: Adding full bibliography for 7125717--7125718.cif.	7125718.cif
246449	2020-01-03	cif/ Adding structures of 7125717, 7125718 via cif-deposit CGI script.	7125718.cif