Crystallography Open Database

Information card for entry 4034538

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Structure parameters

Formula	C35 H30 N2 O2
Calculated formula	C35 H30 N2 O2
SMILES	n1(c2nc(c(cc2c(c1c1ccc(OC)cc1)c1ccccc1)c1ccc(OC)cc1)c1ccc(cc1)C)C
Title of publication	Pd-Catalyzed Sequential Arylation of 7-Azaindoles: Aggregate-Induced Emission of Tetra-Aryl 7-Azaindoles.
Authors of publication	Cardoza, Savio; Das, Parthasarathi; Tandon, Vibha
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	21
Pages of publication	14015 - 14029
a	9.286 ± 0.0014 Å
b	32.685 ± 0.004 Å
c	10.0857 ± 0.0012 Å
α	90°
β	113.399 ± 0.004°
γ	90°
Cell volume	2809.4 ± 0.6 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.077
Residual factor for significantly intense reflections	0.0533
Weighted residual factors for significantly intense reflections	0.1576
Weighted residual factors for all reflections included in the refinement	0.1814
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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