Crystallography Open Database

Information card for entry 7029575

Preview

Structure parameters

Formula	C30 H14 N2
Calculated formula	C30 H14 N2
SMILES	c1cc2C#Cc3cccc(n3)C#Cc3ccccc3C#Cc3cccc(C#Cc2cc1)n3
Title of publication	A rhomboid-shaped organic host molecule with small binding space. Unsymmetrical and symmetrical inclusion of halonium ions.
Authors of publication	Suzaki, Yuji; Saito, Takashi; Ide, Tomohito; Osakada, Kohtaro
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	18
Pages of publication	6643 - 6649
a	20.274 ± 0.008 Å
b	10.916 ± 0.004 Å
c	9.67 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2140.1 ± 1.5 Å³
Cell temperature	113 K
Ambient diffraction temperature	113 K
Number of distinct elements	3
Space group number	64
Hermann-Mauguin space group symbol	C m c a
Hall space group symbol	-C 2ac 2
Residual factor for significantly intense reflections	0.0479
Weighted residual factors for all reflections included in the refinement	0.1395
Goodness-of-fit parameter for all reflections included in the refinement	0.93
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301848 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/02/ Each referenced PubChem compound corresponds to the full crystal structure.	7029575.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7029575.cif
109304	2014-04-10	cif/ Adding structures of 7029575, 7029576, 7029577 via cif-deposit CGI script.	7029575.cif