Crystallography Open Database

Information card for entry 7129871

Preview

Coordinates	7129871.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49.5 H40 N2 O5
Calculated formula	C49.5 H40 N2 O5
SMILES	O=C1N(C(=O)c2c3c1ccc1c3c(cc2)C(=O)N(C1=O)CCCC)c1c(c2c(cc1)cccc2)c1c(OC)ccc2c1cccc2.Cc1ccccc1.Cc1ccccc1
Title of publication	New chiral ECD-Raman spectroscopy of atropisomeric naphthalenediimides
Authors of publication	Machalska, Ewa; Zając, Grzegorz; Baranska, Malgorzata; Bouř, Petr; Kaczorek, Dorota; Kawęcki, Robert; Rode, Joanna E.; Lyczko, Krzysztof; Dobrowolski, Jan Cz.
Journal of publication	Chemical Communications
Year of publication	2022
a	9.03641 ± 0.00008 Å
b	24.18309 ± 0.00019 Å
c	36.1172 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	7892.63 ± 0.13 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0653
Residual factor for significantly intense reflections	0.0608
Weighted residual factors for significantly intense reflections	0.1746
Weighted residual factors for all reflections included in the refinement	0.1799
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
292638 (current)	2024-06-28	cif/7: Fixing Z values and formulae	7129871.cif
273814	2022-03-19	cif/ Adding structures of 7129869, 7129870, 7129871, 7129872 via cif-deposit CGI script.	7129871.cif