Crystallography Open Database

Information card for entry 1544825

Preview

Coordinates	1544825.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C104 H86 N2 O4
Calculated formula	C104 H86 N2 O4
SMILES	O=C1N(c2c(C(C)C)cccc2C(C)C)C(=O)c2c3c1cc1c4c3c3c5c6c4c(cc4c6c(C(=O)N(c6c(C(C)C)cccc6C(C)C)C4=O)cc5c4c(c3c2)c2c(c3c4cccc3)cccc2)c2c1c1ccccc1c1c2cccc1.c1(ccccc1)C.c1(ccccc1)C.c1(ccccc1)C.c1(ccccc1)C
Title of publication	Enhanced intersystem crossing in core-twisted aromatics
Authors of publication	Nagarajan, Kalaivanan; Mallia, Ajith R.; Muraleedharan, Keerthi; Hariharan, Mahesh
Journal of publication	Chem. Sci.
Year of publication	2017
Journal volume	8
Journal issue	3
Pages of publication	1776
a	11.4627 ± 0.0005 Å
b	11.8704 ± 0.0005 Å
c	15.645 ± 0.0006 Å
α	76.067 ± 0.002°
β	89.834 ± 0.002°
γ	72.77 ± 0.001°
Cell volume	1968.03 ± 0.14 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	0.1469
Residual factor for significantly intense reflections	0.0694
Weighted residual factors for significantly intense reflections	0.1717
Weighted residual factors for all reflections included in the refinement	0.2099
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
193748 (current)	2017-03-05	cif/ Updating files of 1544824, 1544825 Original log message: Adding full bibliography for 1544824--1544825.cif.	1544825.cif
189286	2016-12-21	cif/ Adding structures of 1544824, 1544825 via cif-deposit CGI script.	1544825.cif