Crystallography Open Database

Information card for entry 2238801

Preview

Structure parameters

Chemical name	4-Ethynyl-<i>N</i>,<i>N</i>-diphenylaniline
Formula	C20 H15 N
Calculated formula	C20 H15 N
SMILES	C#Cc1ccc(cc1)N(c1ccccc1)c1ccccc1
Title of publication	4-Ethynyl-<i>N</i>,<i>N</i>-diphenylaniline
Authors of publication	Wang, Wan-Qiang
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	11
Pages of publication	o1722
a	9.0532 ± 0.0008 Å
b	16.8067 ± 0.0015 Å
c	19.2508 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	2929.1 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0464
Residual factor for significantly intense reflections	0.0444
Weighted residual factors for significantly intense reflections	0.118
Weighted residual factors for all reflections included in the refinement	0.1209
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
301806 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure.	2238801.cif
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238801.cif
91218	2013-12-09	cif/ Adding structures of 2238801 via cif-deposit CGI script.	2238801.cif