Crystallography Open Database

Information card for entry 4025006

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Structure parameters

Common name	tetra(2,6-dimethyl-4-methoxyphenyl)pyrene
Chemical name	tetra(2,6-dimethyl-4-methoxyphenyl)pyrene
Formula	C68 H70 O4
Calculated formula	C68 H70 O4
SMILES	c12c3c4c(ccc3c(c3c(cc(OC)cc3C)C)cc2c2c(cc(OC)cc2C)C)c(c2c(cc(OC)cc2C)C)cc(c4cc1)c1c(cc(OC)cc1C)C.c1(c(cccc1)C)C.c1(c(cccc1)C)C
Title of publication	Abundant Lattice Inclusion Phenomenon with Sterically Hindered and Inherently Shape-Selective Tetraarylpyrenes
Authors of publication	Jarugu Narasimha Moorthy; Palani Natarajan; Paloth Venugopalan
Journal of publication	Journal of Organic Chemistry
Year of publication	2009
Journal volume	74
Pages of publication	8566 - 8577
a	14.829 ± 0.004 Å
b	15.582 ± 0.005 Å
c	23.732 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	5484 ± 3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	3
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.1476
Residual factor for significantly intense reflections	0.0793
Weighted residual factors for significantly intense reflections	0.1535
Weighted residual factors for all reflections included in the refinement	0.1791
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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