Crystallography Open Database

Information card for entry 1555713

Preview

Coordinates	1555713.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C108 H103 N9 O6 S
Calculated formula	C108 H103 N9 O6 S
SMILES	c1(c2[nH]c3c4[nH]c5c(cc(cc5c4ccc3c2cc(c1)C(C)(C)C)C(C)(C)C)C#Cc1cccc(C#Cc2c3c(c4c(c5c(c6c(c(cc(c6)C(C)(C)C)C#Cc6cccc(C#Cc7c8c(c9c(c%10c(c%11c(c(cc(C(C)(C)C)c%11)C#CC(C)(C)O)[nH]%10)cc9)[nH]8)cc(c7)C(C)(C)C)[nH+]6)[nH]5)cc4)[nH]3)cc(c2)C(C)(C)C)[nH+]1)C#CC(C)(C)O.CC#N.S(=O)(=O)([O-])[O-]
Title of publication	Helical Aromatic Foldamers Functioning as a Fluorescence Turn-on Probe for Anions.
Authors of publication	Jeon, Hae-Geun; Jang, Han Bit; Kang, Philjae; Choi, Ye Rin; Kim, Junyoung; Lee, Ji Hyun; Choi, Moon-Gun; Jeong, Kyu-Sung
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	17
Pages of publication	4404 - 4407
a	20.026 ± 0.004 Å
b	36.681 ± 0.007 Å
c	14.516 ± 0.003 Å
α	90°
β	110.35 ± 0.03°
γ	90°
Cell volume	9998 ± 4 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.1202
Residual factor for significantly intense reflections	0.0776
Weighted residual factors for significantly intense reflections	0.2128
Weighted residual factors for all reflections included in the refinement	0.237
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation wavelength	0.7 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
239044 (current)	2019-11-24	cif/ Adding structures of 1555713 via cif-deposit CGI script.	1555713.cif