Crystallography Open Database

Information card for entry 4101618

Preview

Coordinates	4101618.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C70 H81 N4 O3
Calculated formula	C70 H81 N4 O3
Title of publication	Hangman corroles: efficient synthesis and oxygen reaction chemistry.
Authors of publication	Dogutan, Dilek K.; Stoian, Sebastian A.; McGuire, Jr, Robert; Schwalbe, Matthias; Teets, Thomas S.; Nocera, Daniel G.
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Journal issue	1
Pages of publication	131 - 140
a	12.5672 ± 0.0004 Å
b	14.0364 ± 0.0005 Å
c	18.2951 ± 0.0006 Å
α	68.058 ± 0.002°
β	87.816 ± 0.002°
γ	73.334 ± 0.002°
Cell volume	2859.03 ± 0.17 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0818
Residual factor for significantly intense reflections	0.0694
Weighted residual factors for significantly intense reflections	0.1956
Weighted residual factors for all reflections included in the refinement	0.2093
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178762 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/16.	4101618.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4101618.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4101618.cif
21818	2011-06-29	../uploads/cif-deposit/cod/cif Adding structures of 4101618 via cif-deposit CGI script.	4101618.cif