Crystallography Open Database

Information card for entry 7242387

Preview

Coordinates	7242387.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H26 B F2 N7 O14 S2
Calculated formula	C44 H26 B F2 N7 O14 S2
SMILES	[B]1([n]2c(c(cc2c2ccc(cc2)OS(=O)(=O)c2ccc(cc2N(=O)=O)N(=O)=O)c2ccccc2)=Nc2c(c3ccccc3)cc(c3ccc(cc3)OS(=O)(=O)c3ccc(cc3N(=O)=O)N(=O)=O)n12)(F)F
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	17.3 ± 0.004 Å
b	26.81 ± 0.006 Å
c	9.422 ± 0.002 Å
α	90°
β	102.391 ± 0.004°
γ	90°
Cell volume	4268.3 ± 1.6 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 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	0.0928
Residual factor for significantly intense reflections	0.0494
Weighted residual factors for significantly intense reflections	0.1007
Weighted residual factors for all reflections included in the refinement	0.1204
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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.	7242387.cif