Crystallography Open Database

Information card for entry 7113085

Preview

Coordinates	7113085.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Rubyrin-sse
Formula	C64 H52 N2 S4.6 Se0.4
Calculated formula	C64 H52 N2 S4.6 Se0.4
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	15.0818 ± 0.003 Å
b	15.1228 ± 0.003 Å
c	16.183 ± 0.0032 Å
α	90°
β	114.696 ± 0.03°
γ	90°
Cell volume	3353.4 ± 1.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.1633
Residual factor for significantly intense reflections	0.1251
Weighted residual factors for significantly intense reflections	0.3594
Weighted residual factors for all reflections included in the refinement	0.3887
Goodness-of-fit parameter for all reflections included in the refinement	1.503
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7113085.cif
112246	2014-04-30	cif/ Adding structures of 7113083, 7113084, 7113085 via cif-deposit CGI script.	7113085.cif