Crystallography Open Database

Information card for entry 1508919

Preview

Coordinates	1508919.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H37 N2 O5
Calculated formula	C49 H37 N2 O5
SMILES	O=C1N(c2c(cccc2C(C)C)C(C)C)C(=O)c2ccc3c4cccc5c(ccc(c6ccc1c2c36)c45)c1ccc2c3c(cccc13)C(=O)N(C2=O)CCCO
Title of publication	Single-Component Organic Light-Harvesting Red Luminescent Crystal
Authors of publication	Cheriya, Rijo T.; Nagarajan, Kalaivanan; Hariharan, Mahesh
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2013
Journal volume	117
Journal issue	7
Pages of publication	3240
a	10.4825 ± 0.0003 Å
b	12.3742 ± 0.0004 Å
c	16.3558 ± 0.0005 Å
α	83.7391 ± 0.0018°
β	86.7693 ± 0.0018°
γ	68.5231 ± 0.0016°
Cell volume	1962.16 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0661
Residual factor for significantly intense reflections	0.0549
Weighted residual factors for significantly intense reflections	0.1506
Weighted residual factors for all reflections included in the refinement	0.1571
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1508919.cif
75476	2013-03-10	cif/ Adding structures of 1508919 via cif-deposit CGI script.	1508919.cif