Crystallography Open Database

Information card for entry 1504130

Preview

Coordinates	1504130.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	5,15,20,30-tetramesityl-10,25-diphenyl-8,23-dioxo-7,22-diaza-33,37-dicarba-A,D-di-p-benzi[28]hexaphyrin(1.1.1.1.1.1) dichloromethane tetrasolvate
Formula	C98 H104 Cl8 N4 O2
Calculated formula	C98 H104 Cl8 N4 O2
Title of publication	Steric control in the synthesis of p-benziporphyrins. Formation of a doubly N-confused benzihexaphyrin macrocycle.
Authors of publication	Stepień, Marcin; Szyszko, Bartosz; Latos-Grazyński, Lechosław
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	17
Pages of publication	3930 - 3933
a	14.7357 ± 0.0004 Å
b	17.0703 ± 0.0003 Å
c	17.6198 ± 0.0004 Å
α	90°
β	105.354 ± 0.003°
γ	90°
Cell volume	4273.94 ± 0.18 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	0.1334
Residual factor for significantly intense reflections	0.0552
Weighted residual factors for significantly intense reflections	0.1291
Weighted residual factors for all reflections included in the refinement	0.1488
Goodness-of-fit parameter for all reflections included in the refinement	0.913
Diffraction radiation wavelength	0.7107 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.	1504130.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504130.cif
39396	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1504130 via cif-deposit CGI script.	1504130.cif