Crystallography Open Database

Information card for entry 1555179

Preview

Coordinates	1555179.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H52 N2 O7
Calculated formula	C51 H52 N2 O7
SMILES	O=C1N(C(c2c3c(c(c(c2)OC)c2c(cc4c5c2cccc5C(=O)N(C4=O)c2c(C(C)C)cccc2C(C)C)OC)cccc13)=O)c1c(C(C)C)cccc1C(C)C.CO
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	12.287 ± 0.0013 Å
b	13.2979 ± 0.0016 Å
c	27.85 ± 0.004 Å
α	86.66 ± 0.013°
β	90°
γ	90°
Cell volume	4542.7 ± 1 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	0.2354
Residual factor for significantly intense reflections	0.107
Weighted residual factors for significantly intense reflections	0.2667
Weighted residual factors for all reflections included in the refinement	0.349
Goodness-of-fit parameter for all reflections included in the refinement	1.008
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
279649 (current)	2022-11-30	cif/1 Fixing Z values and formulae	1555179.cif
238371	2019-11-24	cif/ Adding structures of 1555178, 1555179, 1555180 via cif-deposit CGI script.	1555179.cif