Crystallography Open Database

Information card for entry 4513965

Preview

Coordinates	4513965.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H28 I2 N6 O4
Calculated formula	C28 H28 I2 N6 O4
SMILES	c1n(cc[n+]1C)CCCN1C(=O)c2c3c(C1=O)ccc1C(=O)N(CCCn4c[n+](cc4)C)C(=O)c(c31)cc2.[I-].[I-]
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	8.0011 ± 0.0006 Å
b	13.7926 ± 0.001 Å
c	13.685 ± 0.001 Å
α	90°
β	103.864 ± 0.005°
γ	90°
Cell volume	1466.22 ± 0.19 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.1042
Residual factor for significantly intense reflections	0.0398
Weighted residual factors for significantly intense reflections	0.0721
Weighted residual factors for all reflections included in the refinement	0.0789
Goodness-of-fit parameter for all reflections included in the refinement	0.883
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
186881 (current)	2016-10-04	cif/ Adding structures of 4513965 via cif-deposit CGI script.	4513965.cif