Crystallography Open Database

Information card for entry 1507692

Preview

Coordinates	1507692.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H26 B N3 O2
Calculated formula	C35 H26 B N3 O2
SMILES	O(c1ccc(C2=c3n4c(cc3)=C(c3[n]5c(=C(c6n(c2cc6)[B]45OC)c2ccccc2)cc3)c2ccccc2)cc1)C
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	7.5185 ± 0.0001 Å
b	19.5104 ± 0.0004 Å
c	17.6082 ± 0.0004 Å
α	90°
β	95.3265 ± 0.0013°
γ	90°
Cell volume	2571.77 ± 0.09 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 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	0.1484
Residual factor for significantly intense reflections	0.095
Weighted residual factors for significantly intense reflections	0.2326
Weighted residual factors for all reflections included in the refinement	0.2843
Goodness-of-fit parameter for all reflections included in the refinement	0.996
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
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.	1507692.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507692.cif
59792	2012-06-13	cif/ Adding structures of 1507692 via cif-deposit CGI script.	1507692.cif