Crystallography Open Database

Information card for entry 4513964

Preview

Coordinates	4513964.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H32 N12 O18
Calculated formula	C40 H32 N12 O18
SMILES	C(CCN1C(=O)c2c3c(C1=O)ccc1C(=O)N(CCC[n+]4ccn(C)c4)C(=O)c(c31)cc2)[n+]1ccn(C)c1.N(=O)(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1[O-].N(=O)(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1[O-]
Title of publication	Anion-Exchange Induced Strong π-π Interactions in Single Crystalline Naphthalene Diimide for Nitroexplosive Sensing: An Electronic Prototype for Visual on-Site Detection.
Authors of publication	Kalita, Anamika; Hussain, Sameer; Malik, Akhtar Hussain; Barman, Ujjwol; Goswami, Namami; Iyer, Parameswar Krishnan
Journal of publication	ACS applied materials & interfaces
Year of publication	2016
Journal volume	8
Journal issue	38
Pages of publication	25326 - 25336
a	10.2706 ± 0.0006 Å
b	10.4147 ± 0.0006 Å
c	11.7961 ± 0.0012 Å
α	101.167 ± 0.005°
β	98.645 ± 0.005°
γ	119.207 ± 0.003°
Cell volume	1035.4 ± 0.15 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.1776
Residual factor for significantly intense reflections	0.0745
Weighted residual factors for significantly intense reflections	0.198
Weighted residual factors for all reflections included in the refinement	0.2414
Goodness-of-fit parameter for all reflections included in the refinement	1.118
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
186880 (current)	2016-10-04	cif/ Adding structures of 4513964 via cif-deposit CGI script.	4513964.cif