Crystallography Open Database

Information card for entry 1502103

Preview

Coordinates	1502103.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C67 H92 B4 N2 O15
Calculated formula	C67 H92 B4 N2 O15
SMILES	B1(c2cc3c4c5c2C(=O)N(C(=O)c5c(B2OC(C)(C)C(C)(C)O2)cc4c2cc(B4OC(C)(C)C(C)(C)O4)c4c5c(c(B6OC(C)(C)C(C)(C)O6)cc3c25)C(=O)N(C4=O)C(CC)CC)C(CC)CC)OC(C)(C)C(C)(C)O1.C(=O)(C)C.CC(=O)C.CC(=O)C
Title of publication	Iridium-catalyzed direct tetraborylation of perylene bisimides.
Authors of publication	Teraoka, Takuro; Hiroto, Satoru; Shinokubo, Hiroshi
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	10
Pages of publication	2532 - 2535
a	11.01 ± 0.005 Å
b	18.968 ± 0.008 Å
c	33.023 ± 0.015 Å
α	90°
β	90°
γ	90°
Cell volume	6896 ± 5 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.2252
Residual factor for significantly intense reflections	0.0918
Weighted residual factors for significantly intense reflections	0.224
Weighted residual factors for all reflections included in the refinement	0.3186
Goodness-of-fit parameter for all reflections included in the refinement	0.934
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
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.	1502103.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502103.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1502103.cif
35425	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1502103 via cif-deposit CGI script.	1502103.cif