Crystallography Open Database

Information card for entry 7019530

7019529 << 7019530 >> 7019531

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Structure parameters

Formula	C73 H79 Cl4 N3
Calculated formula	C73 H79 Cl4 N3
SMILES	n1c(cc(cc1c1ncccc1)c1c(c(c(c(c1c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1)c1ncccc1.C(Cl)Cl.C(Cl)Cl
Title of publication	Terpyridine-fused polyaromatic hydrocarbons generated via cyclodehydrogenation and used as ligands in Ru(ii) complexes.
Authors of publication	Graczyk, Angelika; Murphy, Frances A.; Nolan, Deanne; Fernández-Moreira, Vanesa; Lundin, Natasha J.; Fitchett, Christopher M.; Draper, Sylvia M.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2012
Journal volume	41
Journal issue	25
Pages of publication	7746 - 7754
a	12.2579 ± 0.0007 Å
b	16.5216 ± 0.0009 Å
c	18.2312 ± 0.001 Å
α	66.311 ± 0.001°
β	70.376 ± 0.001°
γ	76.766 ± 0.001°
Cell volume	3165.7 ± 0.3 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0957
Residual factor for significantly intense reflections	0.0801
Weighted residual factors for significantly intense reflections	0.1968
Weighted residual factors for all reflections included in the refinement	0.207
Goodness-of-fit parameter for all reflections included in the refinement	1.076
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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