Crystallography Open Database

Information card for entry 7153712

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Structure parameters

Formula	C38 H28 N4 O4
Calculated formula	C38 H28 N4 O4
SMILES	O(c1ccc(C2(c3ccc(OC)cc3)C(C(=C(c3ccc(OC)cc3)c3ccc(OC)cc3)C2=C(C#N)C#N)(C#N)C#N)cc1)C
Title of publication	Regioisomeric allene dimer formation by the reaction of tetraarylbutatrienes with tetracyanoethene.
Authors of publication	Ueta, Shoko; Hida, Kazuo; Nishiuchi, Masaki; Kawamura, Yasuhiko
Journal of publication	Organic & biomolecular chemistry
Year of publication	2014
Journal volume	12
Journal issue	17
Pages of publication	2784 - 2791
a	23.3123 ± 0.0004 Å
b	14.7753 ± 0.0002 Å
c	18.256 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	6288.21 ± 0.17 Å³
Cell temperature	106 K
Ambient diffraction temperature	106 K
Number of distinct elements	4
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for significantly intense reflections	0.0375
Weighted residual factors for all reflections included in the refinement	0.0994
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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
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.	7153712.cif
180323	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 7/15/37.	7153712.cif
109345	2014-04-10	cif/ Adding structures of 7153712, 7153713, 7153714, 7153715, 7153716, 7153717, 7153718, 7153719, 7153720 via cif-deposit CGI script.	7153712.cif