Crystallography Open Database

Information card for entry 7242386

Preview

Coordinates	7242386.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	BDP-2
Formula	C56 H44 B F2 N5 O6 S2
Calculated formula	C56 H44 B F2 N5 O6 S2
SMILES	S(=O)(=O)(Oc1ccc(cc1)c1n2c(N=c3[n](c(cc3c3ccccc3)c3ccc(OS(=O)(=O)c4cccc5c4cccc5N(C)C)cc3)[B]2(F)F)c(c2ccccc2)c1)c1cccc2c1cccc2N(C)C
Title of publication	A molecular design towards sulfonyl aza-BODIPY based NIR fluorescent and colorimetric probe for selective cysteine detection
Authors of publication	Pham, Thanh Chung; Choi, Yeonghwan; Bae, Chaeeon; Tran, Cong So; Kim, Dongwon; Jung, Ok-Sang; Kang, Yong-Cheol; Seo, SungYong; Kim, Hyun Sung; Yun, Hwayoung; Zhou, Xin; Lee, Songyi
Journal of publication	RSC Advances
Year of publication	2021
Journal volume	11
Journal issue	17
Pages of publication	10154 - 10158
a	7.887 ± 0.0016 Å
b	42.104 ± 0.008 Å
c	14.974 ± 0.003 Å
α	90°
β	91.65 ± 0.03°
γ	90°
Cell volume	4970.4 ± 1.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
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	0.1163
Residual factor for significantly intense reflections	0.0586
Weighted residual factors for significantly intense reflections	0.1599
Weighted residual factors for all reflections included in the refinement	0.1831
Goodness-of-fit parameter for all reflections included in the refinement	0.974
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
262987 (current)	2021-03-11	cif/ Adding structures of 7242384, 7242385, 7242386, 7242387 via cif-deposit CGI script.	7242386.cif