Crystallography Open Database

Information card for entry 1555714

Preview

Coordinates	1555714.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C112 H114 N8 O8
Calculated formula	C112 H114 N8 O8
SMILES	c1(c2[nH]c3c4[nH]c5c(cc(cc5c4ccc3c2cc(c1)C(C)(C)C)C(C)(C)C)C#Cc1cc(cc(C#Cc2c3c(c4c(c5c(c6c(c(cc(c6)C(C)(C)C)C#Cc6cc(cc(C#Cc7c8c(c9c(c%10c(c%11c(c(cc(c%11)C(C)(C)C)C#CC(C)(C)O)[nH]%10)cc9)[nH]8)cc(c7)C(C)(C)C)n6)OCCOC)[nH]5)cc4)[nH]3)cc(c2)C(C)(C)C)n1)OCCOC)C#CC(C)(C)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	16.057 ± 0.003 Å
b	36.163 ± 0.007 Å
c	40.408 ± 0.008 Å
α	90°
β	90°
γ	90°
Cell volume	23464 ± 8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1341
Residual factor for significantly intense reflections	0.0733
Weighted residual factors for significantly intense reflections	0.1887
Weighted residual factors for all reflections included in the refinement	0.213
Goodness-of-fit parameter for all reflections included in the refinement	0.958
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
239045 (current)	2019-11-24	cif/ Adding structures of 1555714 via cif-deposit CGI script.	1555714.cif