Crystallography Open Database

Information card for entry 7127404

Preview

Coordinates	7127404.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H57 N9 O4 S
Calculated formula	C68 H57 N9 O4 S
SMILES	S(=O)(C)C.O=C(N/N=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1)c1cc(cc(c1)C(=O)N/N=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1)C(=O)N/N=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1
Title of publication	Multifunctional properties of a star-shaped triphenylamine-benzene-1,3,5-tricarbohydrazide fluorescent molecule containing multiple flexible chains.
Authors of publication	Feng, Xin; Chen, Yating; Lei, Yunxiang; Zhou, Yunbing; Gao, Wenxia; Liu, Miaochang; Huang, Xiaobo; Wu, Huayue
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	88
Pages of publication	13638 - 13641
a	8.9409 ± 0.0008 Å
b	16.6725 ± 0.0015 Å
c	20.1342 ± 0.0018 Å
α	100.612 ± 0.002°
β	93.221 ± 0.002°
γ	90.152 ± 0.002°
Cell volume	2945.1 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.165
Residual factor for significantly intense reflections	0.087
Weighted residual factors for significantly intense reflections	0.2001
Weighted residual factors for all reflections included in the refinement	0.2535
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
260638 (current)	2021-01-07	cif/ Updating files of 7127404, 7127405 Original log message: Adding full bibliography for 7127404--7127405.cif.	7127404.cif
258281	2020-10-10	cif/ Adding structures of 7127404, 7127405 via cif-deposit CGI script.	7127404.cif