Crystallography Open Database

Information card for entry 4130605

Preview

Coordinates	4130605.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	N,N-bis(p-methyl phenyl)-1,4,5,8-naphthalenediimide
Formula	C28 H18 N2 O4
Calculated formula	C28 H18 N2 O4
SMILES	C1(=O)N(C(=O)c2c3c1ccc1c3c(C(=O)N(C1=O)c1ccc(cc1)C)cc2)c1ccc(cc1)C
Title of publication	Mechanically Flexible Organic Crystals Achieved by Introducing Weak Interactions in Structure: Supramolecular Shape Synthons.
Authors of publication	Krishna, Gamidi Rama; Devarapalli, Ramesh; Lal, Garima; Reddy, C. Malla
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	41
Pages of publication	13561 - 13567
a	8.04 ± 0.003 Å
b	4.3235 ± 0.0011 Å
c	29.008 ± 0.009 Å
α	90°
β	92.363 ± 0.007°
γ	90°
Cell volume	1007.5 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1389
Residual factor for significantly intense reflections	0.0625
Weighted residual factors for significantly intense reflections	0.1381
Weighted residual factors for all reflections included in the refinement	0.1758
Goodness-of-fit parameter for all reflections included in the refinement	0.965
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
241006 (current)	2019-11-25	cif/ Adding structures of 4130605 via cif-deposit CGI script.	4130605.cif