Crystallography Open Database

Information card for entry 1516690

Preview

Coordinates	1516690.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H52 N2 S4
Calculated formula	C60 H52 N2 S4
SMILES	C1(c2cc3c(c4c(cc(C(c5c(C)cc(C)cc5C)=c5ccc(C(c6c(C)cc(C)cc6C)=c6ccc(=C(c7ccc=1n7)c1c(C)cc(C)cc1C)s6)n5)s4)s3)s2)c1c(C)cc(C)cc1C
Title of publication	meso-Aryl Core-Modified Fused Sapphyrins: Syntheses and Structural Diversity.
Authors of publication	Karthik, Ganesan; Srinivasan, A.; Chandrashekar, Tavarekere K.
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	13
Pages of publication	3472 - 3475
a	12.86 ± 0.006 Å
b	26.508 ± 0.012 Å
c	15.338 ± 0.007 Å
α	90°
β	110.628 ± 0.003°
γ	90°
Cell volume	4893 ± 4 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
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	0.0849
Residual factor for significantly intense reflections	0.0487
Weighted residual factors for significantly intense reflections	0.1133
Weighted residual factors for all reflections included in the refinement	0.131
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
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.	1516690.cif
119275	2014-07-05	cif/ Updating files of 1516690 Original log message: Adding full bibliography for 1516690.cif.	1516690.cif
117905	2014-06-20	cif/ Adding structures of 1516690 via cif-deposit CGI script.	1516690.cif