Crystallography Open Database

Information card for entry 1555180

Preview

Coordinates	1555180.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H28 N2 O6
Calculated formula	C31.4775 H25.2 N2 O6
SMILES	O=C1N(CCCC)C(=O)c2c3c1cccc3c(c(O)c2)c1c(cc2C(=O)N(C(=O)c3c2c1ccc3)CCCC)O
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	32.9549 ± 0.0008 Å
b	12.7486 ± 0.0002 Å
c	24.5123 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	10298.3 ± 0.4 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.1779
Residual factor for significantly intense reflections	0.1534
Weighted residual factors for significantly intense reflections	0.3425
Weighted residual factors for all reflections included in the refinement	0.3669
Goodness-of-fit parameter for all reflections included in the refinement	1.351
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
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	1555180.cif
238371	2019-11-24	cif/ Adding structures of 1555178, 1555179, 1555180 via cif-deposit CGI script.	1555180.cif