Crystallography Open Database

Information card for entry 1507693

Preview

Coordinates	1507693.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H22 B N3 O S
Calculated formula	C32 H22 B N3 O S
SMILES	c12ccc3C(=c4ccc5=C(c6ccc(=C1c1cccs1)[n]6[B](n23)(n45)OC)c1ccccc1)c1ccccc1
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	13.4058 ± 0.0004 Å
b	13.7067 ± 0.0004 Å
c	14.2504 ± 0.0004 Å
α	90°
β	110.514 ± 0.0014°
γ	90°
Cell volume	2452.45 ± 0.13 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	6
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	0.1237
Residual factor for significantly intense reflections	0.0849
Weighted residual factors for significantly intense reflections	0.24
Weighted residual factors for all reflections included in the refinement	0.2857
Goodness-of-fit parameter for all reflections included in the refinement	1.104
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.	1507693.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507693.cif
59793	2012-06-13	cif/ Adding structures of 1507693 via cif-deposit CGI script.	1507693.cif