Crystallography Open Database

Information card for entry 4035305

Preview

Coordinates	4035305.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H44 Cl2 N4 O4
Calculated formula	C44 H44 Cl2 N4 O4
SMILES	ClCCl.O=C1N(C(=O)c2ccc3c4c(c5c(n6CCCN7CCCCc5c67)c1c24)c1ccc2c4c(ccc3c14)C(=O)N(C2=O)C(CC)CC)C(CC)CC
Title of publication	Metal-free Annulation at the Ortho- and Bay-Positions of Perylene Bisimide Leading to Lateral π-Extension with Strong NIR Absorption.
Authors of publication	Regar, Ramprasad; Mishra, Ruchika; Mondal, Pradip Kumar; Sankar, Jeyaraman
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	16
Pages of publication	9547 - 9552
a	14.6326 ± 0.001 Å
b	15.7476 ± 0.0011 Å
c	17.794 ± 0.0014 Å
α	103.712 ± 0.004°
β	97.16 ± 0.004°
γ	109.753 ± 0.003°
Cell volume	3653.8 ± 0.5 Å³
Cell temperature	145 ± 2 K
Ambient diffraction temperature	145 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1817
Residual factor for significantly intense reflections	0.1047
Weighted residual factors for significantly intense reflections	0.2466
Weighted residual factors for all reflections included in the refinement	0.2772
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
226769 (current)	2019-11-11	cif/ Adding structures of 4035305 via cif-deposit CGI script.	4035305.cif