Crystallography Open Database

Information card for entry 7229704

Preview

Coordinates	7229704.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H38 B F2 N3
Calculated formula	C50 H38 B F2 N3
SMILES	[B]1(F)(F)[n]2c(cc(c2=Nc2n1c(cc2c1ccccc1)c1ccc2c(c1)C(c1c2cccc1)(C)C)c1ccccc1)c1ccc2c(c1)C(c1c2cccc1)(C)C
Title of publication	Tetraphenylethylene- and fluorene-functionalized near-infrared aza-BODIPY dyes for living cell imaging
Authors of publication	Zhu, Li; Xie, Wensheng; Zhao, Lingyun; Zhang, Yongjie; Chen, Zhijian
Journal of publication	RSC Advances
Year of publication	2017
Journal volume	7
Journal issue	88
Pages of publication	55839
a	17.671 ± 0.002 Å
b	11.6716 ± 0.0011 Å
c	18.446 ± 0.002 Å
α	90°
β	103.739 ± 0.002°
γ	90°
Cell volume	3695.6 ± 0.7 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113.15 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0517
Residual factor for significantly intense reflections	0.0375
Weighted residual factors for significantly intense reflections	0.093
Weighted residual factors for all reflections included in the refinement	0.1006
Goodness-of-fit parameter for all reflections included in the refinement	0.996
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
204182 (current)	2017-12-12	cif/ Adding structures of 7229704 via cif-deposit CGI script.	7229704.cif