Crystallography Open Database

Information card for entry 7113083

Preview

Coordinates	7113083.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	monofusedrubyrin
Formula	C64 H52 N2 S5
Calculated formula	C64 H52 N2 S5
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	14.623 ± 0.003 Å
b	15.092 ± 0.003 Å
c	15.929 ± 0.003 Å
α	90°
β	114.98 ± 0.03°
γ	90°
Cell volume	3186.5 ± 1.3 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0948
Residual factor for significantly intense reflections	0.0843
Weighted residual factors for significantly intense reflections	0.1933
Weighted residual factors for all reflections included in the refinement	0.2006
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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.	7113083.cif
112246	2014-04-30	cif/ Adding structures of 7113083, 7113084, 7113085 via cif-deposit CGI script.	7113083.cif