Crystallography Open Database

Information card for entry 1507691

Preview

Coordinates	1507691.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40.94 H38.35 B Cl3.06 N3 O
Calculated formula	C40.938 H38.345 B Cl3.062 N3 O
Title of publication	Rational Synthesis of A(2)B-type meso-Triarylsubporphyrins.
Authors of publication	Tanaka, Takayuki; Kitano, Masaaki; Hayashi, Shin-Ya; Aratani, Naoki; Osuka, Atsuhiro
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	11
Pages of publication	2694 - 2697
a	9.8047 ± 0.0003 Å
b	11.0075 ± 0.0004 Å
c	16.8098 ± 0.0005 Å
α	99.827 ± 0.002°
β	96.5051 ± 0.0019°
γ	93.876 ± 0.002°
Cell volume	1769.06 ± 0.1 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1013
Residual factor for significantly intense reflections	0.0673
Weighted residual factors for significantly intense reflections	0.1738
Weighted residual factors for all reflections included in the refinement	0.1998
Goodness-of-fit parameter for all reflections included in the refinement	1.002
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
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.	1507691.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507691.cif
59791	2012-06-13	cif/ Adding structures of 1507691 via cif-deposit CGI script.	1507691.cif