Crystallography Open Database

Information card for entry 4501923

4501922 << 4501923 >> 4501924

Preview

Coordinates	4501923.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1,5-dicyanobenzene, 1,4-diethynylbenzene complex
Formula	C18 H10 N2
Calculated formula	C18 H10 N2
SMILES	C(#N)c1ccc(C#N)cc1.c1cc(C#C)ccc1C#C
Title of publication	Role of sp-C−H—N Hydrogen Bonding in Crystal Engineering
Authors of publication	Bosch, Eric
Journal of publication	Crystal Growth & Design
Year of publication	2010
Journal volume	10
Journal issue	8
Pages of publication	3808
a	7.2929 ± 0.0013 Å
b	7.4845 ± 0.0013 Å
c	8.1946 ± 0.0015 Å
α	114.232 ± 0.002°
β	92.292 ± 0.002°
γ	117.493 ± 0.002°
Cell volume	346.96 ± 0.11 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0967
Residual factor for significantly intense reflections	0.0742
Weighted residual factors for significantly intense reflections	0.2338
Weighted residual factors for all reflections included in the refinement	0.2592
Goodness-of-fit parameter for all reflections included in the refinement	1.13
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
179550 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/19.	4501923.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501923.cif
36162	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 4501919, 4501920, 4501921, 4501922, 4501923, 4501924, 4501925 via cif-deposit CGI script.	4501923.cif