Crystallography Open Database

Information card for entry 7151729

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Structure parameters

Formula	C32 H18 N4
Calculated formula	C32 H18 N4
SMILES	C(#N)c1c(C#N)c(c2c(c1)cc1c(cc(C#N)c(C#N)c1c1ccc(C)cc1)c2)c1ccc(C)cc1
Title of publication	Synthesis of electron deficient acene derivatives via a bidirectional iterative elongation reaction
Authors of publication	Lin, Yi-Chun; Lin, Chih-Hsiu; Chen, Chan-Yu; Sun, Shih-Sheng; Pal, Bikash
Journal of publication	Organic & Biomolecular Chemistry
Year of publication	2011
Journal volume	9
Journal issue	12
Pages of publication	4507
a	7.5239 ± 0.0004 Å
b	13.8384 ± 0.0008 Å
c	22.5279 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	2345.6 ± 0.2 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1515
Residual factor for significantly intense reflections	0.049
Weighted residual factors for significantly intense reflections	0.1062
Weighted residual factors for all reflections included in the refinement	0.1486
Goodness-of-fit parameter for all reflections included in the refinement	0.91
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
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7151729.cif
180303	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/17.	7151729.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7151729.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7151729.cif
21244	2011-06-22	../uploads/cif-deposit/cod/cif Adding structures of 7151729 via cif-deposit CGI script.	7151729.cif