Crystallography Open Database

Information card for entry 1555178

Preview

Coordinates	1555178.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H27.62 N2 O6
Calculated formula	C34 H26.08 N2 O6
SMILES	ccccN1C(=O)c2c3c(c(c4c(cc5c6c4cccc6C(=O)N(C5=O)CCCC)OC)c(cc3C1=O)OC)ccc2
Title of publication	1,1′-Bi(2-naphthol-4,5-dicarboximide)s: blue emissive axially chiral scaffolds with aggregation-enhanced emission properties
Authors of publication	Chen, Meng-Ting; Zhang, Yang; Vysotsky, Myroslav O.; Lindner, Joachim O.; Li, Meng-Hua; Lin, Mei-Jin; Würthner, Frank
Journal of publication	Organic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	22
Pages of publication	3731
a	10.4723 ± 0.0007 Å
b	12.7127 ± 0.0009 Å
c	12.7391 ± 0.0009 Å
α	113.157 ± 0.007°
β	97.019 ± 0.006°
γ	110.996 ± 0.006°
Cell volume	1385.7 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.1197
Residual factor for significantly intense reflections	0.0784
Weighted residual factors for significantly intense reflections	0.2369
Weighted residual factors for all reflections included in the refinement	0.2764
Goodness-of-fit parameter for all reflections included in the refinement	1.071
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
238371 (current)	2019-11-24	cif/ Adding structures of 1555178, 1555179, 1555180 via cif-deposit CGI script.	1555178.cif