Crystallography Open Database

Information card for entry 7111708

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Structure parameters

Formula	C47 H29 N5
Calculated formula	C47 H29 N5
SMILES	n1c(nc(nc1c1cc(c2c3c(nc4ccccc24)cccc3)ccc1)c1ccccc1)c1cccc(c2c3ccccc3nc3c2cccc3)c1
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	8.71139 ± 0.00016 Å
b	12.8031 ± 0.0002 Å
c	15.9144 ± 0.0003 Å
α	66.7194 ± 0.0008°
β	84.1129 ± 0.0009°
γ	79.5695 ± 0.001°
Cell volume	1602.57 ± 0.05 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 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 significantly intense reflections	0.0463
Weighted residual factors for all reflections included in the refinement	0.1096
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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.	7111708.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.	7111708.cif
96743	2014-01-29	cif/ Adding structures of 7111707, 7111708, 7111709, 7111710 via cif-deposit CGI script.	7111708.cif