Crystallography Open Database

Information card for entry 7115937

Preview

Structure parameters

Formula	C48 H30
Calculated formula	C48 H30
SMILES	c1(cc(cc(c1)C#Cc1ccc(cc1)c1ccccc1)C#Cc1ccc(cc1)c1ccccc1)C#Cc1ccc(cc1)c1ccccc1
Title of publication	Bestowing structure upon the pores of a supramolecular network
Authors of publication	Baharan Karamzadeh; Thomas Eaton; Izabela Cebula; David Munoz Torres; Markus Neuburger; Marcel Mayor; Manfred Buck
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	14175
a	9.6393 ± 0.0013 Å
b	10.6477 ± 0.0014 Å
c	32.761 ± 0.004 Å
α	90°
β	96.789 ± 0.003°
γ	90°
Cell volume	3338.9 ± 0.7 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	2
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0736
Residual factor for significantly intense reflections	0.0524
Weighted residual factors for all reflections	0.0976
Weighted residual factors for significantly intense reflections	0.0542
Weighted residual factors for all reflections included in the refinement	0.0479
Goodness-of-fit parameter for all reflections included in the refinement	1.1097
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7115937.cif
180273	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/59.	7115937.cif
128140	2014-12-04	cif/ Adding structures of 7115937 via cif-deposit CGI script.	7115937.cif