Crystallography Open Database

Information card for entry 4030582

Preview

Coordinates	4030582.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H48 N2
Calculated formula	C50.65 H44.4 N2
SMILES	n1(CCCCc2cc(c3ccc4c(cc(c5ccc2c3c45)CC)CCCCn2c3c(cccc3)c3c2cccc3)CC)c2c(cccc2)c2c1cccc2
Title of publication	Scalable, chromatography-free synthesis of alkyl-tethered pyrene-based materials. Application to first-generation "archipelago model" asphaltene compounds.
Authors of publication	Diner, Colin; Scott, David E.; Tykwinski, Rik R.; Gray, Murray R.; Stryker, Jeffrey M.
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	3
Pages of publication	1719 - 1726
a	9.0178 ± 0.0003 Å
b	8.8539 ± 0.0003 Å
c	46.2151 ± 0.0014 Å
α	90°
β	93.785 ± 0.002°
γ	90°
Cell volume	3681.9 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.119
Residual factor for significantly intense reflections	0.0719
Weighted residual factors for significantly intense reflections	0.1731
Weighted residual factors for all reflections included in the refinement	0.212
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178484 (current)	2016-03-21	cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/05.	4030582.cif
132941	2015-03-04	cif/ Updating files of 4030582 Original log message: Adding full bibliography for 4030582.cif.	4030582.cif
130751	2015-02-04	cif/ Adding structures of 4030582 via cif-deposit CGI script.	4030582.cif