Crystallography Open Database

Information card for entry 1520384

1520383 << 1520384 >> 1520385

Preview

Coordinates	1520384.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H66 N4 O4
Calculated formula	C37 H66 N4 O4
SMILES	O=C(NCCCCCCCCCCCC)c1nc2c(nc1[O-])cccc2.O.O.[N+](CCCC)(CCCC)(CCCC)CCCC
Title of publication	Cation-Anion Dual Sensing of a Fluorescent Quinoxalinone Derivative Using Lactam-Lactim Tautomerism.
Authors of publication	Nakane, Yuta; Takeda, Takashi; Hoshino, Norihisa; Sakai, Ken-Ichi; Akutagawa, Tomoyuki
Journal of publication	The journal of physical chemistry. A
Year of publication	2015
Journal volume	119
Journal issue	24
Pages of publication	6223 - 6231
a	8.0639 ± 0.0006 Å
b	16.5724 ± 0.0011 Å
c	29.689 ± 0.002 Å
α	79.436 ± 0.003°
β	86.017 ± 0.004°
γ	89.75 ± 0.003°
Cell volume	3890.8 ± 0.5 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.3919
Residual factor for significantly intense reflections	0.1477
Weighted residual factors for significantly intense reflections	0.319
Weighted residual factors for all reflections included in the refinement	0.4673
Goodness-of-fit parameter for all reflections included in the refinement	0.911
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
140174 (current)	2015-07-05	cif/ Updating files of 1520381, 1520382, 1520383, 1520384 Original log message: Adding full bibliography for 1520381--1520384.cif.	1520384.cif
138423	2015-06-06	cif/ Adding structures of 1520381, 1520382, 1520383, 1520384 via cif-deposit CGI script.	1520384.cif