Crystallography Open Database

Information card for entry 7111709

Preview

Structure parameters

Formula	C63 H39 N3
Calculated formula	C63 H39 N3
SMILES	n1c(nc(nc1c1ccc(cc1)c1c2ccccc2cc2ccccc12)c1cc(ccc1)c1c2ccccc2cc2ccccc12)c1cc(ccc1)c1c2ccccc2cc2ccccc12
Title of publication	Diverse dimerization of molecular tweezers with a 2,4,6-triphenyl-1,3,5-triazine spacer in the solid state
Authors of publication	Hisamatsu, Yosuke; Aihara, Hidenori
Journal of publication	Chemical Communications
Year of publication	2010
Journal volume	46
Journal issue	27
Pages of publication	4902 - 4904
a	13.6565 ± 0.0003 Å
b	21.6659 ± 0.0004 Å
c	15.9344 ± 0.0003 Å
α	90°
β	112.953 ± 0.0009°
γ	90°
Cell volume	4341.39 ± 0.15 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for all reflections included in the refinement	0.094
Goodness-of-fit parameter for all reflections included in the refinement	0.857
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
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.	7111709.cif
176453	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7111709.cif
96743	2014-01-29	cif/ Adding structures of 7111707, 7111708, 7111709, 7111710 via cif-deposit CGI script.	7111709.cif