Crystallography Open Database

Information card for entry 1514198

Preview

Coordinates	1514198.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H24 Cl2 N4
Calculated formula	C27 H24 Cl2 N4
SMILES	c1([nH]c(c(c1)C)c1nc(cc1Cl)=C(c1[nH]c(c(Cl)c1)c1[nH]c(cc1C)C)c1ccccc1)C
Title of publication	Straightforward Synthesis of Oligopyrroles through a Regioselective SNAr Reaction of Pyrroles and Halogenated Boron Dipyrrins.
Authors of publication	Jiang, Ting; Zhang, Ping; Yu, Changjiang; Yin, Jian; Jiao, Lijuan; Dai, En; Wang, Jun; Wei, Yun; Mu, Xiaolong; Hao, Erhong
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	7
Pages of publication	1952 - 1955
a	26.511 ± 0.002 Å
b	27.724 ± 0.002 Å
c	7.4876 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	5503.3 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	41
Hermann-Mauguin space group symbol	A b a 2
Hall space group symbol	A 2 -2ab
Residual factor for all reflections	0.0676
Residual factor for significantly intense reflections	0.0444
Weighted residual factors for significantly intense reflections	0.1008
Weighted residual factors for all reflections included in the refinement	0.1082
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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.	1514198.cif
110589	2014-04-19	cif/ Updating files of 1514198 Original log message: Adding full bibliography for ./tmp-cod-update-bibliographies-8800/cifs/1514198.cif.	1514198.cif
108706	2014-04-02	cif/ Adding structures of 1514196, 1514197, 1514198 via cif-deposit CGI script.	1514198.cif