Crystallography Open Database

Information card for entry 1552494

Preview

Coordinates	1552494.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H35 I N2 O2
Calculated formula	C27 H35 I N2 O2
SMILES	[I-].N12CCCc3c2c(CCC1)cc(c3O)/C=C/C1=[N+](c2c(C1(C)C)cccc2)C.OCC
Title of publication	Spiropyran in Situ Switching: A Real-Time Fluorescence Strategy for Tracking DNA G-Quadruplexes in Live Cells.
Authors of publication	Li, Jin; Yin, Xinchi; Li, Bin; Li, Xiaokang; Pan, Yuanjiang; Li, Jian; Guo, Yuan
Journal of publication	Analytical chemistry
Year of publication	2019
Journal volume	91
Journal issue	8
Pages of publication	5354 - 5361
a	10.2938 ± 0.0017 Å
b	11.2225 ± 0.0018 Å
c	12.0368 ± 0.0019 Å
α	87.117 ± 0.003°
β	72.856 ± 0.003°
γ	73.37 ± 0.003°
Cell volume	1272.3 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0636
Residual factor for significantly intense reflections	0.0441
Weighted residual factors for significantly intense reflections	0.1186
Weighted residual factors for all reflections included in the refinement	0.1318
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
220308 (current)	2019-10-28	cif/ Adding structures of 1552494 via cif-deposit CGI script.	1552494.cif