Crystallography Open Database

Information card for entry 1504644

Preview

Coordinates	1504644.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C108 H98 I4 N4 O8
Calculated formula	C108 H98 I4 N4 O8
SMILES	Ic1cc2C(=O)N(C(=O)c3c2c2c1c1c(I)cc4C(=O)N(C(=O)c5c4c1c1c2c(c3)c2c3C(=O)N(C(=O)c4cc(I)c6c7c(I)cc8C(=O)N(C(=O)c9c8c7c7c(c6c34)c2c1c5c7c9)c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.C1CCCCC1.C1CCCCC1
Title of publication	Copper-mediated domino process for the synthesis of tetraiodinated di(perylene bisimide).
Authors of publication	Shi, Yubai; Qian, Hualei; Li, Yan; Yue, Wan; Wang, Zhaohui
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	12
Pages of publication	2337 - 2340
a	35.341 ± 0.005 Å
b	14.3173 ± 0.0014 Å
c	29.323 ± 0.003 Å
α	90°
β	120.923 ± 0.003°
γ	90°
Cell volume	12728 ± 3 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1139
Residual factor for significantly intense reflections	0.0951
Weighted residual factors for significantly intense reflections	0.2257
Weighted residual factors for all reflections included in the refinement	0.2385
Goodness-of-fit parameter for all reflections included in the refinement	1.097
Diffraction radiation wavelength	0.7107 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.	1504644.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504644.cif
42249	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504644 via cif-deposit CGI script.	1504644.cif