Crystallography Open Database

Information card for entry 1503428

Preview

Coordinates	1503428.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H40 Cl2 N4 O4
Calculated formula	C49 H40 Cl2 N4 O4
Title of publication	Efficient synthesis of hangman porphyrins.
Authors of publication	Dogutan, Dilek K.; Bediako, D. Kwabena; Teets, Thomas S.; Schwalbe, Matthias; Nocera, Daniel G.
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	5
Pages of publication	1036 - 1039
a	14.1471 ± 0.0016 Å
b	9.6689 ± 0.0011 Å
c	15.6438 ± 0.0017 Å
α	90°
β	101.356 ± 0.002°
γ	90°
Cell volume	2098 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0935
Residual factor for significantly intense reflections	0.0762
Weighted residual factors for significantly intense reflections	0.229
Weighted residual factors for all reflections included in the refinement	0.2524
Goodness-of-fit parameter for all reflections included in the refinement	1.076
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1503428.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503428.cif
37299	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503428 via cif-deposit CGI script.	1503428.cif