Crystallography Open Database

Information card for entry 7111707

Preview

Coordinates	7111707.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H31 N3
Calculated formula	C49 H31 N3
SMILES	c1(c2cccc(c2)c2c3c(cc4ccccc24)cccc3)nc(c2cccc(c2)c2c3ccccc3cc3ccccc23)nc(n1)c1ccccc1
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	12.2436 ± 0.0004 Å
b	12.2436 ± 0.0004 Å
c	22.535 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	3378.1 ± 0.3 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	3
Space group number	82
Hermann-Mauguin space group symbol	I -4
Hall space group symbol	I -4
Residual factor for significantly intense reflections	0.0344
Weighted residual factors for all reflections included in the refinement	0.091
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7111707.cif
96743	2014-01-29	cif/ Adding structures of 7111707, 7111708, 7111709, 7111710 via cif-deposit CGI script.	7111707.cif