Crystallography Open Database

Information card for entry 7113084

Preview

Coordinates	7113084.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	doublyfusedrubyrin
Formula	C64 H52 N2 S6
Calculated formula	C64 H52 N2 S6
SMILES	c12C(c3c(cc(cc3C)C)C)=c3nc(cc3)C(c3c(cc(cc3C)C)C)=c3sc4c(sc5c4sc(c5)=C(c4c(cc(cc4C)C)C)c4nc(cc4)=C(c4c(cc(cc4C)C)C)c4sc5c(s1)c(c2)sc5c4)c3
Title of publication	Fused core-modified meso-aryl expanded porphyrins.
Authors of publication	Chandrashekar, T. K.; Prabhuraja, V.; Gokulnath, S.; Sabarinathan, R.; Srinivasan, A.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	32
Pages of publication	5915 - 5917
a	14.784 ± 0.003 Å
b	15.083 ± 0.003 Å
c	16.781 ± 0.007 Å
α	90°
β	117.69 ± 0.02°
γ	90°
Cell volume	3313.4 ± 1.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.3387
Residual factor for significantly intense reflections	0.2268
Weighted residual factors for significantly intense reflections	0.5036
Weighted residual factors for all reflections included in the refinement	0.5968
Goodness-of-fit parameter for all reflections included in the refinement	1.755
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
180244 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/30.	7113084.cif
112246	2014-04-30	cif/ Adding structures of 7113083, 7113084, 7113085 via cif-deposit CGI script.	7113084.cif