Crystallography Open Database

Information card for entry 1503449

Preview

Coordinates	1503449.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40.5 H25 B Cl N3 O S6
Calculated formula	C40.5 H25 B Cl N3 O S6
Title of publication	meso-Tris(oligo-2,5-thienylene)-substituted subporphyrins.
Authors of publication	Hayashi, Shin-ya; Inokuma, Yasuhide; Osuka, Atsuhiro
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	18
Pages of publication	4148 - 4151
a	7.424 ± 0.003 Å
b	15.481 ± 0.007 Å
c	17.646 ± 0.01 Å
α	67.579 ± 0.018°
β	79.68 ± 0.017°
γ	79.989 ± 0.015°
Cell volume	1832 ± 1.5 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1187
Residual factor for significantly intense reflections	0.0878
Weighted residual factors for significantly intense reflections	0.2399
Weighted residual factors for all reflections included in the refinement	0.2738
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1503449.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503449.cif
37316	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503449 via cif-deposit CGI script.	1503449.cif