Crystallography Open Database

Information card for entry 1503727

Preview

Coordinates	1503727.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H53 Br N2 O4
Calculated formula	C49.9398 H52.8193 Br0.9375 N2 O3.93975
Title of publication	adj-Diazuliporphyrins, a new family of dicarbaporphyrinoids with unprecedented mesoionic characteristics.
Authors of publication	Zhang, Zhenjun; Ferrence, Gregory M.; Lash, Timothy D.
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	1
Pages of publication	101 - 104
a	18.367 ± 0.004 Å
b	21.913 ± 0.004 Å
c	23.727 ± 0.005 Å
α	76.289 ± 0.003°
β	78.954 ± 0.003°
γ	65.989 ± 0.003°
Cell volume	8426 ± 3 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.4051
Residual factor for significantly intense reflections	0.1696
Weighted residual factors for significantly intense reflections	0.4109
Weighted residual factors for all reflections included in the refinement	0.5022
Goodness-of-fit parameter for all reflections included in the refinement	1.138
Diffraction radiation probe	x-ray
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
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.	1503727.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503727.cif
39026	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503727, 1503728 via cif-deposit CGI script.	1503727.cif