Crystallography Open Database

Information card for entry 7115430

Preview

Coordinates	7115430.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H36 N2
Calculated formula	C53 H36 N2
SMILES	n1(c(nc2c1c1c(c3c2cccc3)cccc1)c1ccc(cc1)c1ccc(cc1)C(=C(c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
Title of publication	Reversible mechanochromism and enhanced AIE in tetraphenylethene substituted phenanthroimidazoles
Authors of publication	Rajneesh Misra; Thaksen Jadhav; Bhausaheb Dhokale; Shaikh M. Mobin
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	9076
a	9.4281 ± 0.0009 Å
b	12.024 ± 0.0011 Å
c	21.1941 ± 0.0014 Å
α	75.876 ± 0.007°
β	86.942 ± 0.007°
γ	74.587 ± 0.008°
Cell volume	2246 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 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 all reflections	0.1769
Residual factor for significantly intense reflections	0.1049
Weighted residual factors for significantly intense reflections	0.3342
Weighted residual factors for all reflections included in the refinement	0.3809
Goodness-of-fit parameter for all reflections included in the refinement	0.942
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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